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Compound Detail

CHEMBL449393

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C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449393
Phase Preclinical
Structure Type MOL
InChI Key ILFYWHUZKNCDEU-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

630.7
MW (Da)
3.38
ALogP
10
HBA
0
HBD
128.9
PSA (Ų)
0.16
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 C35H30N6O6
MW 630.66
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.22

Activity Summary

Ki 5 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.27 8.27 5.4 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 7.27 7.27 54.2 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.64 6.64 231.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 6.18 6.18 661.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 5.57 5.57 2666.0 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 = 5.4 nM 8.27 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-ga... 18790643
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 54.22 nM 7.27 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-ga... 18790643
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 231.0 nM 6.64 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-ga... 18790643
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 661.0 nM 6.18 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-ga... 18790643
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 2666.0 nM 5.57 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 GABA-A receptor; alpha-2/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

Data from ChEMBL 36 via Core Engine