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Compound Detail

CHEMBL6655

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CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6655
Phase Preclinical
Structure Type MOL
InChI Key IXGIOXIKQZCZIK-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

392.2
MW (Da)
3.18
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18BrN3O3
MW 392.25
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.24

Activity Summary

Ki 17 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.33 9.33 0.5 2
Unchecked
CHEMBL612545
 Ki 9.3 9.3 0.5 1
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.55 8.175 2.8 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.04 8.04 9.2 2
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 Ki 8.04 8.04 9.2 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 8.03 8.03 9.4 2
GABA A receptor alpha-6/beta-2/gamma-2
CHEMBL2111370
 Ki 8.03 8.03 9.4 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.97 7.97 10.7 2
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 Ki 7.97 7.97 10.7 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.94 7.94 11.4 2
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 7.94 7.94 11.4 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 = 0.47 nM 9.33 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.47 nM 9.33 Binding affinity for Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 9767648
Unchecked Ki = 0.5 nM 9.3 Binding affinity for human GABA-A receptor alpha-5--beta-2-gamma-2 expressed in ... 8627617
GABA-A receptor; anion channel Ki = 2.8 nM 8.55 Binding affinity for Diazepam-Insensitive fraction of GABA-A benzodiazepine rece... 8386769
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 9.2 nM 8.04 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 9.2 nM 8.04 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 9.2 nM 8.04 Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 9.4 nM 8.03 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 9.4 nM 8.03 Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 9.4 nM 8.03 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 10.7 nM 7.97 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 = 10.7 nM 7.97 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 10.7 nM 7.97 Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 11.4 nM 7.94 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 11.4 nM 7.94 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 11.4 nM 7.94 Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; anion channel Ki = 16.0 nM 7.8 Binding affinity for Diazepam-Sensitive fraction of GABA-A benzodiazepine recept... 8386769

Literature References

PubMed DOI Target Context # Activities
8386769 10.1021/jm00060a007 GABA-A receptor; anion channel 4
8627617 10.1021/jm950887n Unchecked 2
9767648 10.1021/jm980317y GABA-A receptor; alpha-1/beta-3/gamma-2 2
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
8627617 10.1021/jm950887n GABA A receptor alpha-6/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-2/beta-2/gamma-2 1
8627617 10.1021/jm950887n GABA-A receptor; alpha-1/beta-2/gamma-2 1
10633039 10.1021/jm990341r Unchecked 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/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-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-6/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-3/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-2/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine