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Compound Detail

CHEMBL270299

BAY-11-7085
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CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270299
Name BAY-11-7085
Phase Preclinical
Structure Type MOL
InChI Key VHKZGNPOHPFPER-ONNFQVAWSA-N
13
Targets
31
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

249.3
MW (Da)
2.80
ALogP
3
HBA
0
HBD
57.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H15NO2S
MW 249.34
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.61

Activity Summary

IC50 24 meas. best 7.0
EC50 4 meas. best 5.58
Ki 3 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.08 6.08 840.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.93 5.93 1175.0 1
C-C chemokine receptor type 2
CHEMBL4015
 Ki 5.79 5.79 1614.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.66 5.66 2206.0 1
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 5.59 5.1033 2580.0 6
A2780
CHEMBL614004
 EC50 5.58 5.58 2600.0 1
A2780
CHEMBL614004
 IC50 5.58 5.58 2600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.46 5.33 3500.0 3
D(3) dopamine receptor
CHEMBL234
 IC50 5.46 5.46 3460.0 1
BXPC-3
CHEMBL614530
 IC50 5.43 5.43 3700.0 1
C-C chemokine receptor type 2
CHEMBL4015
 IC50 5.38 5.38 4177.0 1
MDA-MB-231
CHEMBL400
 IC50 5.37 5.37 4310.0 1
D(1A) dopamine receptor
CHEMBL2056
 IC50 5.36 5.36 4412.0 1
DBTRG-05MG
CHEMBL614801
 IC50 5.26 5.26 5530.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.23 5.23 5900.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.2 5.0 6309.6 7
SK-OV-3
CHEMBL614925
 IC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of IL-1-alpha-induced NF-kappaB activation in HeLa cells assessed as ... 17845850
Replicase polyprotein 1ab IC50 = 840.0 nM 6.08 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
D(3) dopamine receptor Ki = 1175.0 nM 5.93 DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone) -
C-C chemokine receptor type 2 Ki = 1614.0 nM 5.79 DRUGMATRIX: Chemokine CCR2B radioligand binding (ligand: [125I] MCP-1) -
D(1A) dopamine receptor Ki = 2206.0 nM 5.66 DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390) -
Mycolicibacterium smegmatis IC50 = 2580.0 nM 5.59 Antimycobacterial activity against Mycobacterium smegmatis grown in carbon-limit... 19786608
Mycolicibacterium smegmatis IC50 = 2580.0 nM 5.59 Antimycobacterial activity against Mycobacterium smegmatis grown in carbon-limit... 19786608
A2780 EC50 = 2600.0 nM 5.58 Cytotoxicity against human A2780 cells co-cultured with human mesothelial cells ... 25581261
A2780 IC50 = 2600.0 nM 5.58 Antitumor activity against human A2780 cells co-cultured with mesothelial cell m... 22326395
NON-PROTEIN TARGET EC50 = 3500.0 nM 5.46 Cytotoxicity against human BxPC3 cells co-cultured with human mesothelial cells ... 25581261
D(3) dopamine receptor IC50 = 3460.0 nM 5.46 DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone) -
BXPC-3 IC50 = 3700.0 nM 5.43 Antitumor activity against human BxPC3 cells co-cultured with mesothelial cell m... 22326395
C-C chemokine receptor type 2 IC50 = 4177.0 nM 5.38 DRUGMATRIX: Chemokine CCR2B radioligand binding (ligand: [125I] MCP-1) -
MDA-MB-231 IC50 = 4310.0 nM 5.37 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell viabi... 36332549
D(1A) dopamine receptor IC50 = 4412.0 nM 5.36 DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390) -
NON-PROTEIN TARGET EC50 = 5000.0 nM 5.3 Cytotoxicity against human SKOV3 cells co-cultured with human mesothelial cells ... 25581261
DBTRG-05MG IC50 = 5530.0 nM 5.26 Cytotoxicity against human DBTRG-05MG cells assessed as inhibition of cell viabi... 36332549
NON-PROTEIN TARGET IC50 = 5900.0 nM 5.23 Antitumor activity against human SU86 cells co-cultured with mesothelial cell mo... 22326395
NON-PROTEIN TARGET EC50 = 5900.0 nM 5.23 Cytotoxicity against human SU86 cells co-cultured with human mesothelial cells a... 25581261
Mycolicibacterium smegmatis IC50 = 6220.0 nM 5.21 Antimycobacterial activity against Mycobacterium smegmatis grown in nitrogen -li... 19786608

Literature References

PubMed DOI Target Context # Activities
19786608 10.1128/aac.00803-09 Mycolicibacterium smegmatis 12
25581261 10.1021/jm501437v NON-PROTEIN TARGET 9
18275134 10.1021/jm070723u HeLa 8
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
32672964 10.1021/acs.jnatprod.0c00300 RAW264.7 6
25581261 10.1021/jm501437v A2780 5
22326395 10.1016/j.bmcl.2012.01.085 CASP8 and FADD-like apoptosis regulator 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 4
22326395 10.1016/j.bmcl.2012.01.085 SK-OV-3 3
22326395 10.1016/j.bmcl.2012.01.085 A2780 3
25581261 10.1021/jm501437v HT-29 3
22326395 10.1016/j.bmcl.2012.01.085 BXPC-3 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
25581261 10.1021/jm501437v Mus musculus 2
22326395 10.1016/j.bmcl.2012.01.085 NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22326395 10.1016/j.bmcl.2012.01.085 Mus musculus 1
17845850 10.1016/j.bmcl.2007.01.088 Unchecked 1
23290051 10.1016/j.bmcl.2012.12.034 Unchecked 1
36332549 10.1016/j.ejmech.2022.114861 DBTRG-05MG 1

Data from ChEMBL 36 via Core Engine