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Compound Detail

CHEMBL204194

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N#Cc1ccccc1-c1cncc(-c2cnc3nc(C(F)(F)F)ccn23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204194
Phase Preclinical
Structure Type MOL
InChI Key WXCRCHQGSPOSLF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.3
MW (Da)
4.35
ALogP
5
HBA
0
HBD
66.9
PSA (Ų)
0.53
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 C19H10F3N5
MW 365.32
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.56

Activity Summary

Ki 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 18.0 nM 7.75 Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus... 16406613

Literature References

PubMed DOI Target Context # Activities
16406613 10.1016/j.bmcl.2005.11.112 GABA-A receptor; alpha-1/beta-3/gamma-2 2
16406613 10.1016/j.bmcl.2005.11.112 GABA-A receptor; alpha-3/beta-3/gamma-2 2

Data from ChEMBL 36 via Core Engine