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Compound Detail

CHEMBL54316

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CC(C)(C)OC(=O)c1ncn2c1C1CCN1C(=O)c1c(Cl)cccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54316
Phase Preclinical
Structure Type MOL
InChI Key BWVJHTLMZSXUFK-UHFFFAOYSA-N

Known Names

Ro-160153
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

359.8
MW (Da)
3.38
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.73
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 C18H18ClN3O3
MW 359.81
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.67

Activity Summary

Ki 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.96 8.39 1.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 1.1 nM 8.96 Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ... 8390574
GABA-A receptor; anion channel Ki = 15.0 nM 7.82 Binding affinity for Diazepam insensitive (DI) isoform of the benzodiazepine (Bz... 8390574

Literature References

PubMed DOI Target Context # Activities
8390574 10.1021/jm00065a004 GABA-A receptor; anion channel 3

Data from ChEMBL 36 via Core Engine