BAY-8002   Click here for help

GtoPdb Ligand ID: 10405

Synonyms: BAY8002
PDB Ligand
Compound class: Synthetic organic
Comment: BAY-8002 inhibits lactate transport via the monocarboxylate transporter 1 (MCT1: SLC16A1) [1]. [3H]-BAY-8002 binds to MCT1 with a Kd of 7.9 nM.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 108.92
Molecular weight 415.03
XLogP 4.63
No. Lipinski's rules broken 0
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Canonical SMILES Clc1ccc(cc1C(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
Isomeric SMILES Clc1ccc(cc1C(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChI InChI=1S/C20H14ClNO5S/c21-17-11-10-14(28(26,27)13-6-2-1-3-7-13)12-16(17)19(23)22-18-9-5-4-8-15(18)20(24)25/h1-12H,(H,22,23)(H,24,25)
Bioactivity Comments
As lactate transport is essential for cancer cell metabolism, pharmacological inhibitors of the high-affinity lactate transporter MCT1, are considered to offer potential for cancer therapy. BAY8002 is potent inhibitor of MCT1-dependent bidirectional lactate transport, however it exhibits limited antitumour efficacy in vivo [1]. BAY8002 inhibits lactate uptake in MCT2-expressing oocytes, with approximately 5-fold lower potency compared with the MCT1 isoform, but is inactive at MCT4, which is indicative of this compound being a dual MCT1/2 inhibitor.
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Monocarboxylate transporter 1 Hs Inhibitor - 8.3 pKi - 1
pKi 8.3 (Ki 5.02x10-9 M) [1]
Description: Inhibition of [3H]-BAY-8002 binding to membranes prepared from human MCT1-expressing DLD-1 cells.
Monocarboxylate transporter 1 Hs Inhibitor - 9.0 pIC50 - 1
pIC50 9.0 (IC50 1x10-9 M) [1]
Description: Inhibition of lactate transport in X. laevis oocytes expressing hMCT1.
Monocarboxylate transporter 2 Hs Inhibitor - 8.3 pIC50 - 1
pIC50 8.3 (IC50 5x10-9 M) [1]
Description: Inhibition of lactate transport in X. laevis oocytes expressing hMCT2.