From August 18th 2026, GtoPdb will require users to register to use the website. Please see our blog post for more information.

JNK inhibitor, negative control   Click here for help

GtoPdb Ligand ID: 5999

Synonyms: N1-Methyl-1,9-pyrazoloanthrone
Compound class: Synthetic organic

JNK inhibitor, negative control is commercially available from our sponsors

2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

✖
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 34.89
Molecular weight 234.08
XLogP 3.91
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

✖
Canonical SMILES O=c1c2ccccc2c2c3c1cccc3n(n2)C
Isomeric SMILES O=c1c2ccccc2c2c3c1cccc3n(n2)C
InChI InChI=1S/C15H10N2O/c1-17-12-8-4-7-11-13(12)14(16-17)9-5-2-3-6-10(9)15(11)18/h2-8H,1H3
InChI Key ODZGYELAMAOARP-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Large-scale screening data

EMD Millipore KinaseProfilerTM screen/Reaction Biology Kinase HotspotSM screen Click here for help
A screen profiling 158 kinase inhibitors (Calbiochem Protein Kinase Inhibitor Library I and II, catalogue numbers 539744 and 539745) for their inhibitory activity at 1µM and 10µM against 234 human recombinant kinases using the EMD Millipore KinaseProfilerTM service.

A screen profiling the inhibitory activity of 178 commercially available kinase inhibitors at 0.5µM against a panel of 300 recombinant protein kinases using the Reaction Biology Corporation Kinase HotspotSM platform.

http://www.millipore.com/techpublications/tech1/pf3036
http://www.reactionbiology.com/webapps/main/pages/kinase.aspx

Reference: 1-2
Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action % Activity remaining at 0.5µM % Activity remaining at 1µM % Activity remaining at 10µM
casein kinase 1 delta CK1δ/CK1d Hs Inhibitor Inhibition 20.8 15.0 1.0
casein kinase 1 epsilon nd/CK1epsilon Hs Inhibitor Inhibition 34.3
NUAK family kinase 1 ARK5/ARK5(NUAK1) Hs Inhibitor Inhibition 46.2 57.0 31.0
casein kinase 1 alpha 1 nd/CK1a1 Hs Inhibitor Inhibition 47.8
histone H3 associated protein kinase Haspin/Haspin Hs Inhibitor Inhibition 53.1 41.0 2.0
leucine rich repeat kinase 2 nd/LRRK2 Hs Inhibitor Inhibition 55.9
fms related receptor tyrosine kinase 3 Flt3/FLT3 Hs Inhibitor Inhibition 59.3 50.0 20.0
protein kinase D3 nd/PKCnu(PRKD3) Hs Inhibitor Inhibition 65.5
protein kinase D1 PKCμ/PKCmu(PRKD1) Hs Inhibitor Inhibition 69.3 61.0 54.0
CDC like kinase 4 nd/CLK4 Hs Inhibitor Inhibition 69.8
Displaying the top 10 targets  View all targets in screen »