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Compound Detail

CHEMBL496777

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O=Cc1c(Cn2ccnc2)c2cc([N+](=O)[O-])ccc2n1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL496777
Phase Preclinical
Structure Type MOL
InChI Key QEODFJMVDIPNKP-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.66
ALogP
6
HBA
0
HBD
83.0
PSA (Ų)
0.30
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 C20H16N4O3
MW 360.37
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 6.72
Ki 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.28 7.28 52.7 1
Aromatase
CHEMBL1978
 IC50 6.72 6.72 190.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 52.7 nM 7.28 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235
Aromatase IC50 = 190.3 nM 6.72 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235

Literature References

PubMed DOI Target Context # Activities
19072235 10.1021/jm800945c Aromatase 2

Data from ChEMBL 36 via Core Engine