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Compound Detail

CHEMBL2163549

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C=CC[C@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2163549
Phase Preclinical
Structure Type MOL
InChI Key XOFGLRKYNSZCQZ-AWEZNQCLSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

366.3
MW (Da)
2.39
ALogP
5
HBA
1
HBD
91.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13F3N4O3
MW 366.30
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.05

Activity Summary

EC50 3 meas. best 4.85
IC50 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 EC50 4.85 4.85 14100.0 1
Xenopus laevis
CHEMBL613478
 EC50 4.42 4.42 38000.0 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 EC50 4.21 4.21 61000.0 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 EC50 = 14100.0 nM 4.85 Activation of human alpha1beta3gamma2L GABA A receptor expressed in HEK293 cells... 22734650
Xenopus laevis EC50 = 38000.0 nM 4.42 Anesthetic activity in Xenopus laevis tadpoles assessed as loss of of righting r... 22734650
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 61000.0 nM 4.21 Agonist activity at human alpha1beta2gamma2L GABA A receptor expressed in Xenopu... 22734650

Literature References

PubMed DOI Target Context # Activities
22734650 10.1021/jm300631e GABA-A receptor; alpha-1/beta-2/gamma-2 8
22734650 10.1021/jm300631e Gamma-aminobutyric acid receptor subunit alpha-1 2
22734650 10.1021/jm300631e Gamma-aminobutyric acid receptor subunit beta-3 2
22734650 10.1021/jm300631e GABA-A receptor; alpha-1/beta-3/gamma-2 2
22734650 10.1021/jm300631e Xenopus laevis 1

Data from ChEMBL 36 via Core Engine