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Compound Detail

CHEMBL92488

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O=C1/C(=C/c2ccncc2)CCc2c(O)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92488
Phase Preclinical
Structure Type MOL
InChI Key WEFSNVYEWQOKMD-ZRDIBKRKSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
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 0.03

Activity Summary

IC50 4 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 6.16 6.16 690.0 3
RAW264.7
CHEMBL612557
 IC50 5.38 5.38 4170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 690.0 nM 6.16 In vitro inhibitory concentration against Aromatase was determined using [1-beta... 1895288
Aromatase IC50 = 691.83 nM 6.16 Inhibition of human placental microsome CYP19 16279787
Aromatase IC50 = 690.24 nM 6.16 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580
RAW264.7 IC50 = 4170.0 nM 5.38 Inhibition of ROS production in LPS-induced mouse RAW264.7 cells 35932905

Literature References

PubMed DOI Target Context # Activities
1895288 10.1021/jm00113a004 Rattus norvegicus 4
35932905 10.1016/j.bmcl.2022.128921 RAW264.7 3
1895288 10.1021/jm00113a004 Aromatase 2
16279787 10.1021/jm058042r Aromatase 1
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine