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Compound Detail

CHEMBL1957211

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Clc1ccc(-c2nc(-c3cccnc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1957211
Phase Preclinical
Structure Type MOL
InChI Key ITTJXMWPRXVXQA-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

272.8
MW (Da)
4.53
ALogP
3
HBA
0
HBD
25.8
PSA (Ų)
0.69
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 C14H9ClN2S
MW 272.76
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -2.08

Activity Summary

IC50 2 meas. best 5.62
Ki 1 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 6.63 6.63 234.3 1
Aromatase
CHEMBL1978
 IC50 5.62 5.62 2390.0 1
Unchecked
CHEMBL612545
 IC50 4.99 4.99 10350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 234.3 nM 6.63 Competitive inhibition of human aromatase using dibenzylfluorescein substrate af... 22386564
Aromatase IC50 = 2390.0 nM 5.62 Inhibition of human aromatase using dibenzylfluorescein substrate preincubated f... 22386564
Unchecked IC50 = 10350.0 nM 4.99 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 NAD(P)H dehydrogenase [quinone] 1 2
22386564 10.1016/j.bmc.2012.01.047 Unchecked 2
22386564 10.1016/j.bmc.2012.01.047 RAW264.7 1

Data from ChEMBL 36 via Core Engine