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Compound Detail

CHEMBL495565

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Cc1nc2ccc(Cl)c(-n3ccnc3)c2cc1CCn1ccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495565
Phase Preclinical
Structure Type MOL
InChI Key IYLACPJLCQDSFP-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

337.8
MW (Da)
3.82
ALogP
5
HBA
0
HBD
48.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClN5
MW 337.81
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.58

Activity Summary

IC50 1 meas. best 7.02
Ki 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.48 7.48 33.4 1
Aromatase
CHEMBL1978
 IC50 7.02 7.02 96.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 33.4 nM 7.48 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235
Aromatase IC50 = 96.0 nM 7.02 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