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Compound Detail

CHEMBL301180

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CCc1cccc2c1C(=O)N1CCCC1c1c(C(=O)OC(C)(C)C)ncn1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301180
Phase Preclinical
Structure Type MOL
InChI Key RHPKZBYJDUTEOD-UHFFFAOYSA-N

Known Names

Ro-166624
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

367.4
MW (Da)
3.68
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O3
MW 367.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.41

Activity Summary

Ki 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 9.0 7.895 1.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 1.0 nM 9.0 Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ... 8390574
GABA-A receptor; anion channel Ki = 163.7 nM 6.79 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