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Compound Detail

CHEMBL310786

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O=C1CCN2C(=C1C(=O)Nc1ccccc1F)N(CCc1ccccn1)c1cc(F)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310786
Phase Preclinical
Structure Type MOL
InChI Key VCRNDZMLAJDWIU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.05
ALogP
5
HBA
1
HBD
65.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20F2N4O2
MW 446.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 9.05 9.05 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 0.9 nM 9.05 In vitro affinity for BZD site on GABA-A receptor from rat cerebral cortex using... 12161138

Literature References

PubMed DOI Target Context # Activities
12161138 10.1016/s0960-894x(02)00463-8 GABA-A receptor; anion channel 3
12161138 10.1016/s0960-894x(02)00463-8 Mus musculus 2
12161138 10.1016/s0960-894x(02)00463-8 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine