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Compound Detail

CHEMBL204400

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N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204400
Phase Preclinical
Structure Type MOL
InChI Key PUNLHXOQDSEUQP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

383.3
MW (Da)
4.49
ALogP
5
HBA
0
HBD
66.9
PSA (Ų)
0.48
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 C19H9F4N5
MW 383.31
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.57

Activity Summary

Ki 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.0 9.0 1.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.66 8.66 2.2 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 = 0.99 nM 9.0 Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus... 16406613
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 2.2 nM 8.66 Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 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 3
16406613 10.1016/j.bmcl.2005.11.112 GABA-A receptor; alpha-3/beta-3/gamma-2 3
16406613 10.1016/j.bmcl.2005.11.112 Canis familiaris 1
16406613 10.1016/j.bmcl.2005.11.112 Homo sapiens 1
16406613 10.1016/j.bmcl.2005.11.112 GABA-A receptor; anion channel 1
16406613 10.1016/j.bmcl.2005.11.112 Plasma 1
16406613 10.1016/j.bmcl.2005.11.112 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine