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Compound Detail

CHEMBL277782

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CN1C2CCC1CN(C(=O)N1Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc31)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277782
Phase Preclinical
Structure Type MOL
InChI Key NKZQORLHBLJGDU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

458.0
MW (Da)
3.70
ALogP
6
HBA
0
HBD
70.9
PSA (Ų)
0.61
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 C23H28ClN5O3
MW 457.96
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.61

Activity Summary

Ki 1 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.04 8.04 9.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 9.15 nM 8.04 Displacement of [3H]flunitrazepam from GABA-A benzodiazepine receptor of rat cor... 10197957

Literature References

PubMed DOI Target Context # Activities
10197957 10.1021/jm9801307 GABA-A receptor; anion channel 3
10197957 10.1021/jm9801307 Mus musculus 2
10197957 10.1021/jm9801307 GABA-A receptor; alpha-1/beta-2/gamma-2 2
10197957 10.1021/jm9801307 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine