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Compound Detail

CHEMBL189472

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COc1ccc(-c2c(-n3ccnc3)oc3cc(OC)ccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189472
Phase Preclinical
Structure Type MOL
InChI Key DKRQMJKDYAXPTC-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.66
ALogP
6
HBA
0
HBD
66.5
PSA (Ų)
0.56
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 C20H16N2O4
MW 348.36
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.54

Activity Summary

IC50 3 meas. best 5.7
Ki 1 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 5.74 5.74 1820.0 1
Aromatase
CHEMBL1978
 IC50 5.7 5.7 2000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 1820.0 nM 5.74 Inhibitory constant against human placental atomatase at pH 7.0 and 37 degree C 15911319
Aromatase IC50 = 2000.0 nM 5.7 Inhibitory concentration against human placental aromatase by deutirium oxide re... 15911319
Aromatase IC50 = 2000.0 nM 5.7 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235

Literature References

PubMed DOI Target Context # Activities
15911319 10.1016/j.bmc.2005.03.050 Aromatase 5
19072235 10.1021/jm800945c Aromatase 1

Data from ChEMBL 36 via Core Engine