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Compound Detail

CHEMBL557404

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Cl.O=C(O)C1=CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557404
Phase Preclinical
Structure Type MOL
InChI Key YTJDBCQDWJRPQH-UHFFFAOYSA-N
Parent Compound CHEMBL1196562
Active Moiety CHEMBL1196562
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
4.82
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22Cl3NO3
MW 442.77
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.23

Activity Summary

IC50 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 410.0 nM 6.39 In vitro inhibition of [3H]GABA uptake in rat Hippocampal slices. 1433224

Literature References

PubMed DOI Target Context # Activities
1433224 10.1021/jm00100a032 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine