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Compound Detail

CHEMBL363493

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O=c1c(-c2ccccc2)c(-n2ccnc2)oc2cc(OCc3ccccc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363493
Phase Preclinical
Structure Type MOL
InChI Key RXWNXKWUPXPOAM-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
5.22
ALogP
5
HBA
0
HBD
57.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18N2O3
MW 394.43
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.67

Activity Summary

IC50 3 meas. best 6.28
Ki 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 6.6 6.6 250.0 1
Aromatase
CHEMBL1978
 IC50 6.28 6.28 520.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 250.0 nM 6.6 Inhibitory constant against human placental atomatase at pH 7.0 and 37 degree C 15911319
Aromatase IC50 = 520.0 nM 6.28 Inhibitory concentration against human placental aromatase by deutirium oxide re... 15911319
Aromatase IC50 = 520.0 nM 6.28 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