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Compound Detail

CHEMBL189274

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COc1ccc(-c2c(-n3ccnc3)oc3cc(OCc4ccccc4)ccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189274
Phase Preclinical
Structure Type MOL
InChI Key QPTRWYFTUZRBMT-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
5.23
ALogP
6
HBA
0
HBD
66.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20N2O4
MW 424.46
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.63

Activity Summary

IC50 3 meas. best 5.33
Ki 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 5.36 5.36 4400.0 1
Aromatase
CHEMBL1978
 IC50 5.33 5.33 4700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 4400.0 nM 5.36 Inhibitory constant against human placental atomatase at pH 7.0 and 37 degree C 15911319
Aromatase IC50 = 4700.0 nM 5.33 Inhibitory concentration against human placental aromatase by deutirium oxide re... 15911319
Aromatase IC50 = 4700.0 nM 5.33 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