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Compound Detail

CHEMBL4516843

BAY-207
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NS(=O)(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CC2)ccc1Oc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4516843
Name BAY-207
Phase Preclinical
Structure Type MOL
InChI Key JXAOITUGCKTSTF-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
5.10
ALogP
4
HBA
2
HBD
98.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18Cl2N2O4S
MW 477.37
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.45

Activity Summary

Ki 9 meas. best 6.62
IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.62 6.61 239.9 2
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 6.6 6.6 250.1 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.18 6.18 654.3 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.71 5.71 1941.3 3
P2X purinoceptor 4
CHEMBL2104
 IC50 4.6 4.6 25000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 26.67 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 239.88 nM 6.62 GPCRScan assay: inhibition of GABA/PBR -
Unchecked Ki = 250.13 nM 6.6 GPCRScan assay: inhibition of GABA/PBR -
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 250.13 nM 6.6 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000548a GABRA1 -
Alpha-2C adrenergic receptor Ki = 654.33 nM 6.18 GPCRScan assay: inhibition of Alpha2C -
Alpha-2C adrenergic receptor Ki = 660.69 nM 6.18 GPCRScan assay: inhibition of Alpha2C -
Alpha-2C adrenergic receptor Ki = 654.33 nM 6.18 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000548a ADRA2C -
Sigma intracellular receptor 2 Ki = 1941.33 nM 5.71 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 1949.84 nM 5.71 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 1941.33 nM 5.71 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000548a TMEM97 -
P2X purinoceptor 4 IC50 = 25000.0 nM 4.6 Fluorometric imaging plate reader (FLIPR)-based Ca2+ assay -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507265 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507265 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507265 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4507265 Unchecked 10
- 10.6019/CHEMBL4507265 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4507265 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 Fibroblast 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507265 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507265 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507265 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507265 Alpha-2C adrenergic receptor 3
- 10.6019/CHEMBL4507265 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507265 Ribosomal protein S6 kinase alpha-5 2
- 10.6019/CHEMBL4507265 Ribosomal protein S6 kinase alpha-4 2

Data from ChEMBL 36 via Core Engine