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Compound Detail

CHEMBL2386286

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CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC(N)=O)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386286
Phase Preclinical
Structure Type MOL
InChI Key IZTUQONRDYAJIC-GYHWCHFESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
4.63
ALogP
3
HBA
2
HBD
72.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23NO3
MW 373.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.26

Activity Summary

IC50 1 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.03 5.03 9257.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 9257.0 nM 5.03 Inhibition of human recombinant microsomal aromatase-mediated 7-methoxy-4-triflu... 23731360

Literature References

PubMed DOI Target Context # Activities
23731360 10.1021/jm400364h Aromatase 2
23731360 10.1021/jm400364h Estrogen receptor beta 1
23731360 10.1021/jm400364h Estrogen receptor 1

Data from ChEMBL 36 via Core Engine