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Compound Detail

CHEMBL137396

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Clc1ccc(C(c2ccncc2)(c2ccc(Cl)cc2)n2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137396
Phase Preclinical
Structure Type MOL
InChI Key FMSLCMMRZSDJBX-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

380.3
MW (Da)
5.43
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15Cl2N3
MW 380.28
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.58

Activity Summary

EC50 1 meas. best 7.3
IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 7.3 7.3 50.0 1
Aromatase
CHEMBL3859
 EC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase EC50 = 50.0 nM 7.3 In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization... 2296032
Aromatase IC50 = 50.0 nM 7.3 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