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Compound Detail

CHEMBL5198159

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C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198159
Phase Preclinical
Structure Type MOL
InChI Key LQKOTGTWBANJBS-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
2.30
ALogP
5
HBA
0
HBD
56.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N5
MW 299.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.10

Activity Summary

Ki 4 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2
CHEMBL4523641
 Ki 7.34 7.34 45.6 1
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 Ki 7.09 7.09 81.3 1
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 Ki 6.98 6.98 103.9 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 6.84 6.84 143.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 Ki = 45.6 nM 7.34 Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA... 35218882
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 81.3 nM 7.09 Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA... 35218882
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 103.9 nM 6.98 Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA... 35218882
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 143.9 nM 6.84 Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA... 35218882

Literature References

PubMed DOI Target Context # Activities
35218882 10.1016/j.bmcl.2022.128637 GABA-A receptor; alpha-1/beta-2/gamma-2 1
35218882 10.1016/j.bmcl.2022.128637 GABA A receptor alpha-2/beta-2/gamma-2 1
35218882 10.1016/j.bmcl.2022.128637 GABA A receptor alpha-3/beta-2/gamma-2 1
35218882 10.1016/j.bmcl.2022.128637 Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 1

Data from ChEMBL 36 via Core Engine