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Compound Detail

CHEMBL2261919

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

Basic Information

ChEMBL ID CHEMBL2261919
Phase Preclinical
Structure Type MOL
InChI Key YIIKQLCKNDAHHQ-INIZCTEOSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.76
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.76
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 C21H23N3O3
MW 365.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.09

Activity Summary

Ki 6 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.62 8.62 2.4 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.58 7.58 26.0 1
GABA A receptor alpha-4/beta-3/gamma-2
CHEMBL2111366
 Ki 7.58 7.58 26.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.46 7.46 35.0 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.3 7.3 50.0 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 7.24 7.24 58.0 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 = 2.4 nM 8.62 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA A receptor alpha-4/beta-3/gamma-2 Ki = 26.0 nM 7.58 Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 26.0 nM 7.58 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 35.0 nM 7.46 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 50.0 nM 7.3 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 58.0 nM 7.24 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