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Compound Detail

CHEMBL1957217

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COc1cc(-c2nc(-c3cccnc3)cs2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1957217
Phase Preclinical
Structure Type MOL
InChI Key QLNODILXMAEXNY-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
3.28
ALogP
5
HBA
0
HBD
47.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11N3OS
MW 269.33
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.05

Activity Summary

IC50 2 meas. best 7.64
Ki 1 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 9.19 9.19 0.7 1
Aromatase
CHEMBL1978
 IC50 7.64 7.64 23.0 1
RAW264.7
CHEMBL612557
 IC50 4.32 4.32 47800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 0.65 nM 9.19 Competitive inhibition of human aromatase using dibenzylfluorescein substrate af... 22386564
Aromatase IC50 = 23.0 nM 7.64 Inhibition of human aromatase using dibenzylfluorescein substrate preincubated f... 22386564
RAW264.7 IC50 = 47800.0 nM 4.32 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 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 RAW264.7 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

Data from ChEMBL 36 via Core Engine