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Compound Detail

CHEMBL202343

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CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cc(F)cc4C#N)c3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL202343
Phase Preclinical
Structure Type MOL
InChI Key QXZGSQAJHBQSSV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
3.97
ALogP
6
HBA
1
HBD
87.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14F3N5O
MW 409.37
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

Ki 2 meas. best 9.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.82 9.82 0.1 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 9.0 9.0 1.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.0 mL.min-1.kg-1 Rattus norvegicus
F 64.0 % Rattus norvegicus
T1/2 69.0 hr Rattus norvegicus

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 = 0.15 nM 9.82 Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plu... 16480260
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1.0 nM 9.0 Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus... 16480260

Literature References

PubMed DOI Target Context # Activities
16480260 10.1021/jm051200u Rattus norvegicus 4
16480260 10.1021/jm051200u GABA-A receptor; alpha-1/beta-3/gamma-2 2
16480260 10.1021/jm051200u GABA-A receptor; alpha-2/beta-3/gamma-2 1
16480260 10.1021/jm051200u GABA-A receptor; alpha-3/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine