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Compound Detail

CHEMBL262970

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CC1CN(C)CC(C)N1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL262970
Phase Preclinical
Structure Type MOL
InChI Key NKHBDYWVSJQWHJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.43
ALogP
6
HBA
0
HBD
70.9
PSA (Ų)
0.63
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 C23H30FN5O3
MW 443.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.59

Activity Summary

Ki 1 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 7.88 7.88 13.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 13.3 nM 7.88 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 Rattus norvegicus 1
10197957 10.1021/jm9801307 GABA-A receptor; alpha-1/beta-2/gamma-2 1

Data from ChEMBL 36 via Core Engine