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Compound Detail

CHEMBL1957218

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Cc1cnccc1-c1nc(-c2cccnc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1957218
Phase Preclinical
Structure Type MOL
InChI Key MIIRYQLGPCKCTF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
3.58
ALogP
4
HBA
0
HBD
38.7
PSA (Ų)
0.70
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 C14H11N3S
MW 253.33
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.64

Activity Summary

IC50 1 meas. best 7.11
Ki 1 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 8.5 8.5 3.2 1
Aromatase
CHEMBL1978
 IC50 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 3.17 nM 8.5 Competitive inhibition of human aromatase using dibenzylfluorescein substrate af... 22386564
Aromatase IC50 = 78.0 nM 7.11 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