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Compound Detail

CHEMBL90427

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COc1cccc2c1CCC(Cc1ccncc1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90427
Phase Preclinical
Structure Type MOL
InChI Key PUOADSSZXGUESA-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
3.08
ALogP
3
HBA
0
HBD
39.2
PSA (Ų)
0.86
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 C17H17NO2
MW 267.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.32

Activity Summary

IC50 3 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.66 5.66 2197.9 2
Aromatase
CHEMBL3859
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 2200.0 nM 5.66 In vitro inhibitory concentration against Aromatase was determined using [1-beta... 1895288
Aromatase IC50 = 2197.86 nM 5.66 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580
Aromatase IC50 = 8000.0 nM 5.1 In vitro inhibition of rat ovarian aromatase cytochrome P450 19A1 1895288

Literature References

PubMed DOI Target Context # Activities
1895288 10.1021/jm00113a004 Rattus norvegicus 22
1895288 10.1021/jm00113a004 Aromatase 4
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine