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Compound Detail

CHEMBL4514474

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O=[N+]([O-])c1ccc(N(Cc2cccc(C(F)(F)F)c2)n2cnnc2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4514474
Phase Preclinical
Structure Type MOL
InChI Key CFUZAKYLWMZPTP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.2
MW (Da)
4.44
ALogP
6
HBA
0
HBD
77.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11BrF3N5O2
MW 442.20
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.53

Activity Summary

IC50 2 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 7.76 7.76 17.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 17.38 nM 7.76 Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumari... 27567077
Aromatase IC50 = 17.38 nM 7.76 Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumari... 27567077

Literature References

PubMed DOI Target Context # Activities
27567077 10.1016/j.bmc.2016.08.014 Aromatase 2

Data from ChEMBL 36 via Core Engine