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Compound Detail

CHEMBL2261633

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C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2261633
Phase Preclinical
Structure Type MOL
InChI Key DLEWDNHPWLPKDJ-AWEZNQCLSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.53
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.75
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 C19H16F3N3O3
MW 391.35
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.47

Activity Summary

Ki 6 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.16 8.16 6.9 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.26 7.26 55.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.19 7.19 65.0 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.03 7.03 94.0 1
GABA A receptor alpha-4/beta-3/gamma-2
CHEMBL2111366
 Ki 6.76 6.76 175.0 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 6.54 6.54 292.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 6.9 nM 8.16 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 55.0 nM 7.26 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 65.0 nM 7.19 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 94.0 nM 7.03 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA A receptor alpha-4/beta-3/gamma-2 Ki = 175.0 nM 6.76 Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 292.0 nM 6.54 Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alph... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-004-0033-7 Unchecked 1
- 10.1007/s00044-004-0033-7 GABA-A receptor; alpha-6/beta-3/gamma-2 1
- 10.1007/s00044-004-0033-7 GABA-A receptor; alpha-5/beta-3/gamma-2 1
- 10.1007/s00044-004-0033-7 GABA A receptor alpha-4/beta-3/gamma-2 1
- 10.1007/s00044-004-0033-7 GABA-A receptor; alpha-3/beta-3/gamma-2 1
- 10.1007/s00044-004-0033-7 GABA-A receptor; alpha-2/beta-3/gamma-2 1
- 10.1007/s00044-004-0033-7 GABA-A receptor; alpha-1/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine