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Compound Detail

CHEMBL5189080

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C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189080
Phase Preclinical
Structure Type MOL
InChI Key ZYQKNGNVEVNORP-ZDUSSCGKSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.47
ALogP
4
HBA
0
HBD
43.1
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 C20H16N4
MW 312.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.90

Activity Summary

Ki 4 meas. best 8.09

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 8.09 8.09 8.1 1
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 Ki 7.68 7.68 20.9 1
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 Ki 7.3 7.3 50.1 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 6.97 6.97 107.2 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 = 8.1 nM 8.09 Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA... 35218882
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 20.9 nM 7.68 Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA... 35218882
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 50.1 nM 7.3 Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA... 35218882
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 107.2 nM 6.97 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
35218882 10.1016/j.bmcl.2022.128637 Unchecked 1

Data from ChEMBL 36 via Core Engine