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Compound Detail

CHEMBL1601919

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c1ccc(-c2nc(-c3cccnc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1601919
Phase Preclinical
Structure Type MOL
InChI Key ODKCSOPYXDQUAG-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
3.87
ALogP
3
HBA
0
HBD
25.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N2S
MW 238.32
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.84

Activity Summary

IC50 2 meas. best 6.05
Ki 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.2 7.2 63.4 1
Aromatase
CHEMBL1978
 IC50 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 IC50 4.75 4.75 17660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 63.38 nM 7.2 Competitive inhibition of human aromatase using dibenzylfluorescein substrate af... 22386564
Aromatase IC50 = 900.0 nM 6.05 Inhibition of human aromatase using dibenzylfluorescein substrate preincubated f... 22386564
Unchecked IC50 = 17660.0 nM 4.75 Inhibition of TNF-alpha activated NF-kappaB expressed in HEK293 cells by lucifer... 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 Unchecked 2
22386564 10.1016/j.bmc.2012.01.047 NAD(P)H dehydrogenase [quinone] 1 1
22386564 10.1016/j.bmc.2012.01.047 RAW264.7 1

Data from ChEMBL 36 via Core Engine