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Compound Detail

CHEMBL35571

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

Basic Information

ChEMBL ID CHEMBL35571
Phase Preclinical
Structure Type MOL
InChI Key JYRRJDFICVOODX-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

602.6
MW (Da)
2.60
ALogP
10
HBA
0
HBD
128.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H26N6O6
MW 602.61
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -0.25

Activity Summary

Ki 9 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 7.82 7.82 15.0 3
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 6.07 6.07 858.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 6.07 6.07 858.0 1
Unchecked
CHEMBL612545
 Ki 6.07 6.07 858.0 1
GABA A receptor alpha-4/beta-3/gamma-2
CHEMBL2111366
 Ki 5.81 5.81 1550.0 3

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 = 15.0 nM 7.82 In vitro binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subun... 14667209
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 15.0 nM 7.82 In vitro inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5... 15006383
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 15.0 nM 7.82 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-ga... 18790643
Unchecked Ki = 858.0 nM 6.07 In vitro binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subun... 14667209
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 858.0 nM 6.07 In vitro inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-3... 15006383
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 858.0 nM 6.07 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-ga... 18790643
GABA A receptor alpha-4/beta-3/gamma-2 Ki = 1550.0 nM 5.81 In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subun... 14667209
GABA A receptor alpha-4/beta-3/gamma-2 Ki = 1550.0 nM 5.81 In vitro inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-4... 15006383
GABA A receptor alpha-4/beta-3/gamma-2 Ki = 1550.0 nM 5.81 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-ga... 18790643

Literature References

PubMed DOI Target Context # Activities
15006383 10.1016/j.bmcl.2004.01.018 GABA A receptor alpha-4/beta-3/gamma-2 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
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-4/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-6/beta-3/gamma-2 1
15006383 10.1016/j.bmcl.2004.01.018 GABA-A receptor; alpha-6/beta-3/gamma-2 1
15006383 10.1016/j.bmcl.2004.01.018 GABA-A receptor; alpha-5/beta-3/gamma-2 1
14667209 10.1021/jm034164c GABA-A receptor; alpha-1/beta-3/gamma-2 1
15006383 10.1016/j.bmcl.2004.01.018 GABA-A receptor; alpha-3/beta-3/gamma-2 1
15006383 10.1016/j.bmcl.2004.01.018 GABA-A receptor; alpha-2/beta-3/gamma-2 1
15006383 10.1016/j.bmcl.2004.01.018 GABA-A receptor; alpha-1/beta-3/gamma-2 1
14667209 10.1021/jm034164c GABA-A receptor; alpha-6/beta-3/gamma-2 1
14667209 10.1021/jm034164c GABA-A receptor; alpha-5/beta-3/gamma-2 1
14667209 10.1021/jm034164c GABA A receptor alpha-4/beta-3/gamma-2 1
14667209 10.1021/jm034164c Unchecked 1
14667209 10.1021/jm034164c GABA-A receptor; alpha-2/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine