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Compound Detail

CHEMBL1824750

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N#Cc1ccc(OCc2cn(C(c3ccc(C#N)cc3)c3ccc(C#N)cc3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1824750
Phase Preclinical
Structure Type MOL
InChI Key UQMNIJSPGQKMFC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.11
ALogP
7
HBA
0
HBD
111.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H16N6O
MW 416.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.07

Activity Summary

IC50 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.33 5.33 4640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 4640.0 nM 5.33 Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate ... 21703734

Literature References

PubMed DOI Target Context # Activities
21703734 10.1016/j.ejmech.2011.05.074 NCI-H295R 2
21703734 10.1016/j.ejmech.2011.05.074 Aromatase 1

Data from ChEMBL 36 via Core Engine