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Compound Detail

CHEMBL135381

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Cc1ccc(C(c2ccc(C)cc2)n2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135381
Phase Preclinical
Structure Type MOL
InChI Key HAMZGTBINCMYSZ-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

262.4
MW (Da)
4.14
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2
MW 262.36
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.81

Activity Summary

EC50 2 meas. best 8.19
IC50 1 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 8.19 8.19 6.4 1
Aromatase
CHEMBL3859
 EC50 8.19 8.19 6.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase EC50 = 6.4 nM 8.19 In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization... 2296032
Aromatase IC50 = 6.397 nM 8.19 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580

Literature References

PubMed DOI Target Context # Activities
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 2
2296032 10.1021/jm00163a065 Aromatase 1

Data from ChEMBL 36 via Core Engine