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Compound Detail

CHEMBL415290

Ro-151310
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CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415290
Name Ro-151310
Phase Preclinical
Structure Type MOL
InChI Key QORLMYYHZLDYOR-UHFFFAOYSA-N

Known Names

Ro-151310
11
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

319.8
MW (Da)
2.29
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.80
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 C15H14ClN3O3
MW 319.75
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.51

Activity Summary

Ki 25 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.07 9.07 0.8 2
Gamma-aminobutyric acid receptor subunit alpha-4
CHEMBL2472
 Ki 9.07 9.07 0.8 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 9.07 8.165 0.8 2
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.27 8.02 5.4 8
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.17 8.17 6.8 3
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 8.17 8.17 6.8 1
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-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.79 7.79 16.3 2
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 Ki 7.79 7.79 16.3 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 7.26 7.26 54.6 2

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 = 0.85 nM 9.07 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 0.85 nM 9.07 Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor 18537233
Gamma-aminobutyric acid receptor subunit alpha-4 Ki = 0.85 nM 9.07 Binding affinity to human recombinant GABA alpha-4-beta-2-gamma-2 receptor 20646926
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.85 nM 9.07 Binding affinity for Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 9767648
GABA-A receptor; anion channel Ki = 5.4 nM 8.27 Binding affinity against Diazepam sensitive (DS) Gamma-aminobutyric acid A recep... 7752192
GABA-A receptor; anion channel Ki = 5.4 nM 8.27 Binding affinity for Diazepam-Sensitive fraction of GABA-A benzodiazepine recept... 8386769
GABA-A receptor; anion channel Ki = 5.4 nM 8.27 Displacement of [3H]flunitrazepam from diazepam-sensitive GABA-A benzodiazepine ... 8386247
GABA-A receptor; anion channel Ki = 5.4 nM 8.27 Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ... 8390574
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 6.8 nM 8.17 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 6.8 nM 8.17 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 6.8 nM 8.17 Binding affinity to GABAA alpha-1-beta-3-gamma-2 receptor 18537233
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 6.8 nM 8.17 Binding affinity to human recombinant GABA alpha-1-beta-2-gamma-2 receptor 20646926
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-2/gamma-2 Ki = 9.2 nM 8.04 Binding affinity to human recombinant GABA alpha-3-beta-2-gamma-2 receptor 20646926
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-2/beta-3/gamma-2 Ki = 16.3 nM 7.79 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 = 16.3 nM 7.79 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 16.3 nM 7.79 Binding affinity to human recombinant GABA alpha-2-beta-2-gamma-2 receptor 20646926
GABA-A receptor; anion channel Ki = 16.9 nM 7.77 Binding affinity against Diazepam insensitive (DI) Gamma-aminobutyric acid A rec... 7752192
GABA-A receptor; anion channel Ki = 16.9 nM 7.77 Binding affinity for Diazepam-Insensitive fraction of GABA-A benzodiazepine rece... 8386769

Literature References

PubMed DOI Target Context # Activities
8386769 10.1021/jm00060a007 GABA-A receptor; anion channel 4
8390574 10.1021/jm00065a004 GABA-A receptor; anion channel 3
7752192 10.1021/jm00010a013 GABA-A receptor; anion channel 2
8386247 10.1021/jm00056a008 GABA-A receptor; anion channel 2
9767648 10.1021/jm980317y GABA-A receptor; alpha-1/beta-3/gamma-2 2
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
20646926 10.1016/j.bmc.2010.05.056 Gamma-aminobutyric acid receptor subunit alpha-5 1
20646926 10.1016/j.bmc.2010.05.056 GABA A receptor alpha-2/beta-2/gamma-2 1
20646926 10.1016/j.bmc.2010.05.056 GABA-A receptor; alpha-1/beta-2/gamma-2 1
18537233 10.1021/jm701433b GABA-A receptor; alpha-1/beta-3/gamma-2 1
18537233 10.1021/jm701433b Gamma-aminobutyric acid receptor subunit alpha-5 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-3/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
8386247 10.1021/jm00056a008 Unchecked 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

Data from ChEMBL 36 via Core Engine