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Compound Detail

CHEMBL1957219

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Brc1ccc(-c2csc(-c3ccncc3)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1957219
Phase Preclinical
Structure Type MOL
InChI Key GXAMFEXHKCHEHF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

318.2
MW (Da)
4.03
ALogP
4
HBA
0
HBD
38.7
PSA (Ų)
0.67
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 C13H8BrN3S
MW 318.20
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.90

Activity Summary

IC50 1 meas. best 5.57
Ki 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 6.54 6.54 285.1 1
Aromatase
CHEMBL1978
 IC50 5.57 5.57 2680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 285.1 nM 6.54 Competitive inhibition of human aromatase using dibenzylfluorescein substrate af... 22386564
Aromatase IC50 = 2680.0 nM 5.57 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 3
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