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Compound Detail

CHEMBL313774

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O=C1/C(=C/c2ccncc2)CCc2ccc(O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313774
Phase Preclinical
Structure Type MOL
InChI Key AAARKAYZOWLPBX-UKTHLTGXSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
3.00
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13NO2
MW 251.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.04

Activity Summary

IC50 3 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.63 5.63 2340.0 1
Aromatase
CHEMBL1978
 IC50 5.52 5.52 2999.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 2340.0 nM 5.63 Inhibition of ROS production in LPS-induced mouse RAW264.7 cells 35932905
Aromatase IC50 = 3000.0 nM 5.52 In vitro inhibitory concentration against Aromatase was determined using [1-beta... 1895288
Aromatase IC50 = 2999.16 nM 5.52 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580

Literature References

PubMed DOI Target Context # Activities
35932905 10.1016/j.bmcl.2022.128921 RAW264.7 3
1895288 10.1021/jm00113a004 Aromatase 2
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine