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Compound Detail

CHEMBL443736

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CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443736
Phase Preclinical
Structure Type MOL
InChI Key AOQOJIJLIFNFFB-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

610.7
MW (Da)
3.76
ALogP
10
HBA
0
HBD
128.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H34N6O6
MW 610.67
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -0.09

Activity Summary

Ki 5 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 7.0 7.0 100.5 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 5.73 5.73 1852.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 5.33 5.33 4703.0 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 5.3 5.3 5000.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 5.07 5.07 8545.0 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 = 100.5 nM 7.0 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-ga... 18790643
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 1852.0 nM 5.73 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-ga... 18790643
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 4703.0 nM 5.33 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-ga... 18790643
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 5000.0 nM 5.3 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-ga... 18790643
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 8545.0 nM 5.07 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-ga... 18790643

Literature References

PubMed DOI Target Context # Activities
18790643 10.1016/j.bmc.2008.08.072 GABA-A receptor; alpha-6/beta-3/gamma-2 1
18790643 10.1016/j.bmc.2008.08.072 GABA-A receptor; alpha-5/beta-3/gamma-2 1
18790643 10.1016/j.bmc.2008.08.072 GABA A receptor alpha-4/beta-3/gamma-2 1
18790643 10.1016/j.bmc.2008.08.072 Gamma-aminobutyric acid receptor subunit alpha-3 1
18790643 10.1016/j.bmc.2008.08.072 GABA-A receptor; alpha-1/beta-3/gamma-2 1
18790643 10.1016/j.bmc.2008.08.072 GABA-A receptor; alpha-2/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine