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Compound Detail

CHEMBL459503

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Oc1cc2c(cc1C(c1ccc3c(c1)OCO3)n1ccnc1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459503
Phase Preclinical
Structure Type MOL
InChI Key SADZUGZPRKRGTC-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.3
MW (Da)
2.68
ALogP
7
HBA
1
HBD
75.0
PSA (Ų)
0.79
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 C18H14N2O5
MW 338.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.21

Activity Summary

IC50 1 meas. best 7.6
Ki 1 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 8.25 8.25 5.6 1
Aromatase
CHEMBL1978
 IC50 7.6 7.6 24.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 5.6 nM 8.25 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235
Aromatase IC50 = 24.9 nM 7.6 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