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Compound Detail

CHEMBL1096024

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COc1ccc2c(c1)C(N)=C(CC1=CCNC=C1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096024
Phase Preclinical
Structure Type MOL
InChI Key FUPJASKVSALSLR-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
1.99
ALogP
4
HBA
2
HBD
64.3
PSA (Ų)
0.88
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 C16H16N2O2
MW 268.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.91

Activity Summary

IC50 2 meas. best 5.46
Ki 1 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.06 7.06 86.2 1
Aromatase
CHEMBL1978
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 86.2 nM 7.06 Inhibition constant for human aromatase cytochrome P450 19A1 activity 9871704
Aromatase IC50 = 3500.0 nM 5.46 Inhibition of human aromatase cytochrome P450 19A1 activity 9871704

Literature References

PubMed DOI Target Context # Activities
9871704 10.1016/s0960-894x(98)00157-7 Aromatase 2
20413308 10.1016/j.bmcl.2010.03.113 Aromatase 1

Data from ChEMBL 36 via Core Engine