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Compound Detail

CHEMBL1957213

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COc1ccc(-c2nc(-c3cccnc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1957213
Phase Preclinical
Structure Type MOL
InChI Key QIDATLHCTUJRGO-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.88
ALogP
4
HBA
0
HBD
35.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N2OS
MW 268.34
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.69

Activity Summary

IC50 1 meas. best 4.75
Ki 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 4.82 4.82 15000.0 1
Aromatase
CHEMBL1978
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 15000.0 nM 4.82 Competitive inhibition of human aromatase using dibenzylfluorescein substrate af... 22386564
Aromatase IC50 = 18000.0 nM 4.75 Inhibition of human aromatase using dibenzylfluorescein substrate preincubated f... 22386564

Literature References

PubMed DOI Target Context # Activities
22386564 10.1016/j.bmc.2012.01.047 Aromatase 2
22386564 10.1016/j.bmc.2012.01.047 NAD(P)H dehydrogenase [quinone] 1 1
22386564 10.1016/j.bmc.2012.01.047 Unchecked 1
22386564 10.1016/j.bmc.2012.01.047 RAW264.7 1

Data from ChEMBL 36 via Core Engine