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Compound Detail

CHEMBL509750

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Oc1ccc(-c2nc(-c3cccnc3)c(-c3ccc(Cl)cc3)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509750
Phase Preclinical
Structure Type MOL
InChI Key GOSRVAHFGDUDAX-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

347.8
MW (Da)
5.16
ALogP
3
HBA
2
HBD
61.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14ClN3O
MW 347.81
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 7.32
Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.82 7.82 15.1 1
Aromatase
CHEMBL1978
 IC50 7.32 7.32 47.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 15.1 nM 7.82 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235
Aromatase IC50 = 47.7 nM 7.32 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