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Compound Detail

CHEMBL436369

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Brc1ccc(C(c2ccc(Br)cc2)n2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436369
Phase Preclinical
Structure Type MOL
InChI Key JGWHLLPCZCZCRY-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

392.1
MW (Da)
5.05
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12Br2N2
MW 392.09
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.81

Activity Summary

EC50 1 meas. best 8.05
IC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 8.05 8.05 8.9 1
Aromatase
CHEMBL3859
 EC50 8.05 8.05 8.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase EC50 = 8.9 nM 8.05 In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization... 2296032
Aromatase IC50 = 8.892 nM 8.05 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580

Literature References

PubMed DOI Target Context # Activities
2296032 10.1021/jm00163a065 Aromatase 1
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine