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Compound Detail

CHEMBL1957214

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c1cncc(-c2csc(-c3ccncc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1957214
Phase Preclinical
Structure Type MOL
InChI Key RJSRAVGLLFFTHO-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
3.27
ALogP
4
HBA
0
HBD
38.7
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 C13H9N3S
MW 239.30
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.93

Activity Summary

IC50 2 meas. best 8.4
Ki 1 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 10.22 10.22 0.1 1
Aromatase
CHEMBL1978
 IC50 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 IC50 5.59 5.59 2550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 0.06 nM 10.22 Competitive inhibition of human aromatase using dibenzylfluorescein substrate af... 22386564
Aromatase IC50 = 4.0 nM 8.4 Inhibition of human aromatase using dibenzylfluorescein substrate preincubated f... 22386564
Unchecked IC50 = 2550.0 nM 5.59 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 3
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