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Compound Detail

CHEMBL3337674

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COc1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(-c3cccnc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337674
Phase Preclinical
Structure Type MOL
InChI Key XBQAQMRJFUTVHB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
5.15
ALogP
4
HBA
0
HBD
59.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O3S
MW 430.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.58

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 5.7 5.7 2001.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B1, mitochondrial IC50 = 2001.0 nM 5.7 Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-... 25176013

Literature References

PubMed DOI Target Context # Activities
25176013 10.1021/jm501004t Cytochrome P450 11B1, mitochondrial 1
25176013 10.1021/jm501004t Cytochrome P450 11B2, mitochondrial 1

Data from ChEMBL 36 via Core Engine