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Compound Detail

CHEMBL2261918

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CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2261918
Phase Preclinical
Structure Type MOL
InChI Key WAPAOOACIDZLKD-KRWDZBQOSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
4.38
ALogP
6
HBA
0
HBD
77.6
PSA (Ų)
0.59
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 C23H23N3O4
MW 405.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.55

Activity Summary

Ki 6 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.77 8.77 1.7 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.74 8.74 1.8 1
GABA A receptor alpha-4/beta-3/gamma-2
CHEMBL2111366
 Ki 7.94 7.94 11.6 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.81 7.81 15.6 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.79 7.79 16.2 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 7.34 7.34 46.0 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 = 1.7 nM 8.77 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 1.8 nM 8.74 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA A receptor alpha-4/beta-3/gamma-2 Ki = 11.6 nM 7.94 Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 15.6 nM 7.81 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 16.2 nM 7.79 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 46.0 nM 7.34 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