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Compound Detail

CHEMBL58570

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CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58570
Phase Preclinical
Structure Type MOL
InChI Key ULDBOWIRGDMZPF-UHFFFAOYSA-N
10
Targets
15
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
2.98
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3O3
MW 341.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.14

Activity Summary

Ki 15 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.77 8.77 1.7 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.76 8.76 1.7 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.83 7.83 14.8 2
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 7.83 7.83 14.8 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 7.64 7.64 22.9 2
GABA A receptor alpha-6/beta-2/gamma-2
CHEMBL2111370
 Ki 7.64 7.64 22.9 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.6 7.6 25.3 2
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 Ki 7.6 7.6 25.3 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.25 7.25 56.0 2
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 Ki 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.7 nM 8.77 Binding affinity for human GABA-A receptor alpha-5--beta-2-gamma-2 expressed in ... 8627617
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1.72 nM 8.76 Binding affinity for Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 9767648
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1.72 nM 8.76 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 14.8 nM 7.83 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 14.8 nM 7.83 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 14.8 nM 7.83 Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 22.9 nM 7.64 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 22.9 nM 7.64 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 22.9 nM 7.64 Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 25.3 nM 7.6 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 25.3 nM 7.6 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 25.3 nM 7.6 Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 56.0 nM 7.25 Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtyp... 9767648
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 56.0 nM 7.25 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 56.0 nM 7.25 Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L... 8627617

Literature References

PubMed DOI Target Context # Activities
9767648 10.1021/jm980317y GABA-A receptor; alpha-1/beta-3/gamma-2 2
8627617 10.1021/jm950887n Unchecked 2
9767648 10.1021/jm980317y GABA-A receptor; alpha-2/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-3/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-5/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-6/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1
10633039 10.1021/jm990341r Unchecked 1
8627617 10.1021/jm950887n GABA-A receptor; alpha-1/beta-2/gamma-2 1
8627617 10.1021/jm950887n GABA A receptor alpha-2/beta-2/gamma-2 1
8627617 10.1021/jm950887n GABA A receptor alpha-3/beta-2/gamma-2 1
8627617 10.1021/jm950887n GABA A receptor alpha-6/beta-2/gamma-2 1

Data from ChEMBL 36 via Core Engine