AS95

Ligand id: 441

Name: AS95

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 160.14
Molecular weight 509.2
XLogP 2.78
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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Similar Ligands
ocaperidone
Targets
5-HT1A receptor; 5-HT1B receptor; 5-HT1D receptor
9-OH-risperidone
Targets
5-HT1A receptor; 5-HT1B receptor; 5-HT1D receptor; 5-HT2A receptor; 5-ht1e receptor; H1 receptor
risperidone
Targets
α1A-adrenoceptor; α1B-adrenoceptor; α1D-adrenoceptor; 5-HT1A receptor; 5-HT1B receptor; 5-HT1D receptor; 5-HT2A receptor; 5-HT2C receptor; 5-HT6 receptor; 5-HT7 receptor; D2 receptor; D3 receptor; H1 receptor
ritanserin
Targets
α1A-adrenoceptor; α1B-adrenoceptor; α1D-adrenoceptor; 5-HT1A receptor; 5-HT1B receptor; 5-HT2A receptor; 5-HT2B receptor; 5-HT2C receptor; 5-HT6 receptor; 5-HT7 receptor
tiospirone
Targets
5-HT1A receptor; 5-HT2C receptor; 5-HT6 receptor; 5-HT7 receptor
trazodone
Targets
5-HT2A receptor; 5-HT2B receptor; 5-HT2C receptor
pirenperone
Targets
5-HT7 receptor
AS100
Targets
A1 receptor; A2B receptor
AS70
Targets
A1 receptor; A2B receptor
AS99
Targets
A1 receptor; A2B receptor
8-cyclopentyltheophylline
Targets
A1 receptor
DPCPX
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
isobutylmethylxanthine
Targets
A1 receptor
L-97-1
Targets
A1 receptor
MRE 2029F20
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
xanthine amine congener
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
caffeine
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor; IP3R1; RyR1; RyR2; RyR3
theophylline
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
CPX
Targets
A2A receptor; A2B receptor
KF 17837S
Targets
A2A receptor
[3H]XAC
Targets
A2A receptor
AS101
Targets
A2B receptor; Caspase 1
AS16
Targets
A2B receptor
AS74
Targets
A2B receptor
AS94
Targets
A2B receptor
AS96
Targets
A2B receptor
BW-A1433
Targets
A2B receptor; A3 receptor
DAX
Targets
A2B receptor
DEPX
Targets
A2B receptor
I-ABOPX
Targets
A2B receptor; A3 receptor
3-isobutyl-8-pyrrolidinoxanthine
Targets
A2B receptor
MRS1754
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
XCC
Targets
A2B receptor
[125I]ABOPX
Targets
A2B receptor
[3H]MRS1754
Targets
A2B receptor
5-methylurapidil
Targets
α1A-adrenoceptor; α1B-adrenoceptor; α1D-adrenoceptor
A-119637
Targets
α1A-adrenoceptor; α1B-adrenoceptor; α1D-adrenoceptor
A-123189
Targets
α1A-adrenoceptor; α1B-adrenoceptor; α1D-adrenoceptor
Ro-70-0004
Targets
α1A-adrenoceptor; α1B-adrenoceptor; α1D-adrenoceptor
irbesartan
Targets
AT1 receptor; Sodium/bile acid and sulphated solute cotransporter 1
GW-5823
Targets
CCK1 receptor; CCK2 receptor
sufugolix
Targets
GnRH1 receptor
BN 50739
Targets
PAF receptor
israpafant
Targets
PAF receptor
[3H]apafant
Targets
PAF receptor
apafant
Targets
PAF receptor
EP4A
Targets
EP4 receptor
azimilide
Targets
Kv7.1
XAC-BY630
PSB603
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
PSB36
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
PSB1115
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
MRS1706
Targets
A2B receptor
SSR125543A
Targets
CRF1 receptor
HC030031
Targets
TRPA1
BAY607550
Targets
phosphodiesterase 2A
ASN04450772
Targets
GPR17
ASN06917370
Targets
GPR17
TAK-385
Targets
GnRH1 receptor
CPFPX
Targets
A1 receptor; A2A receptor
rolofylline
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
tonapofylline
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
istradefylline
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
CSC
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
MSX-2
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
CVT-6883
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
ATL802
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
KF26777
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
PSB-10
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
PSB-11
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
[3H]PSB603
Targets
A2B receptor
[3H]PSB-11
Targets
A3 receptor
Ro-32-0432
Targets
protein kinase C alpha; protein kinase C beta; protein kinase C epsilon; protein kinase C gamma
triazine compound PC1
Targets
PKR1; PKR2
bepafant
Targets
PAF receptor
TCS 5861528
Targets
TRPA1
sitagliptin
Targets
dipeptidyl peptidase 4
linagliptin
Targets
dipeptidyl peptidase 4
alogliptin
Targets
dipeptidyl peptidase 4
FTIDC
Targets
mGlu1 receptor
triazine compound PC7
Targets
PKR1
triazine compound PC10
Targets
PKR1; PKR2
compound 1 [PMID: 23589301]
Targets
FFA2 receptor
PSB-0788
Targets
A2B receptor
darapladib
Targets
PLA2-G7
[3H]irbesartan
Targets
AT1 receptor
dyphylline
pentoxifylline
Targets
A2B receptor
nefazodone
Targets
5-HT2A receptor; CYP3A4; NET; SERT
paliperidone
RS-100329
Targets
α1A-adrenoceptor; α1D-adrenoceptor
lurasidone
Targets
α2A-adrenoceptor; α2C-adrenoceptor; 5-HT1A receptor; 5-HT2A receptor; 5-HT7 receptor; D2 receptor
(+)-JQ1
Targets
bromodomain containing 4; bromodomain testis associated
MS417
Targets
bromodomain containing 4
CPI-203
Targets
bromodomain containing 4
perospirone
Targets
5-HT2A receptor; D2 receptor; D3 receptor; D4 receptor
eluxadoline
Targets
δ receptor; μ receptor
AZD5904
Targets
myeloperoxidase
danusertib
Targets
STE20 like kinase; aurora kinase A; aurora kinase B; aurora kinase C
LY2090314
Targets
glycogen synthase kinase 3 beta
SCH772984
Targets
mitogen-activated protein kinase 1
talazoparib
Targets
poly(ADP-ribose) polymerase 1; poly(ADP-ribose) polymerase 2
birabresib
sparsentan
Targets
AT1 receptor; ETA receptor
GSK256073
Targets
HCA2 receptor
PC-25
GSK2194069
Targets
fatty acid synthase
evofosfamide
compound 38 [PMID: 20817473]
Targets
aurora kinase A; aurora kinase B; aurora kinase C; serine/threonine kinase 4
SAR260301
Targets
phosphatidylinositol 3-kinase catalytic subunit type 3; phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha; phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta; phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta; phosphatidylinositol-4-phosphate 3-kinase catalytic subunit type 2 gamma
compound 30 [PMID: 16455256]
Targets
Monocarboxylate transporter 1
KMUP-1
Targets
α1A-adrenoceptor; α1B-adrenoceptor; α1D-adrenoceptor
GSK864
INCB-38579
Targets
H1 receptor; H2 receptor; H3 receptor; H4 receptor
CE-326597
Targets
CCK1 receptor
PF-05190457
Targets
ghrelin receptor
example 2 [WO2013054185]
Targets
autotaxin
lisofylline
DU172
Targets
A1 receptor
ziritaxestat
Targets
autotaxin
AZ13102909
Targets
TANK binding kinase 1
BTB07018
Targets
Aminopeptidase N
compound III [PMID: 24045148]
Targets
mPGES1
compound 7f [PMID: 29191554]
Targets
chymase 1
marbostat-100
Targets
histone deacetylase 2; histone deacetylase 6; histone deacetylase 8
MK-8353
Targets
mitogen-activated protein kinase 1; mitogen-activated protein kinase 3
TIC10
GNE-131
Targets
Nav1.1; Nav1.2; Nav1.5; Nav1.6; Nav1.7
verdiperstat
Targets
myeloperoxidase
compound C2 [PMID: 29990428]
Targets
CB2 receptor
HC-070
Targets
TRPC4; TRPC5
Pico145
Targets
TRPC4; TRPC5
LUF7602
Targets
A1 receptor; A2A receptor; A3 receptor
AZD5718
Targets
null