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Compound Detail

CHEMBL208844

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Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208844
Phase Preclinical
Structure Type MOL
InChI Key ZHPXUSDIAXKCGY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.4
MW (Da)
4.32
ALogP
8
HBA
0
HBD
83.0
PSA (Ų)
0.36
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 C22H15F4N7O
MW 469.40
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.74

Activity Summary

Ki 1 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.27 9.27 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.54 nM 9.27 Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-... 16621541

Literature References

PubMed DOI Target Context # Activities
16621541 10.1016/j.bmcl.2006.03.081 GABA-A receptor; alpha-3/beta-3/gamma-2 2
16621541 10.1016/j.bmcl.2006.03.081 GABA-A receptor; alpha-1/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine