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Compound Detail

CHEMBL267665

RO-147437
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CCOC(=O)c1ncn2c1CN(C)C(=O)c1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267665
Name RO-147437
Phase Preclinical
Structure Type MOL
InChI Key HNGRWUCKESPKRC-UHFFFAOYSA-N

Known Names

Ro-147437
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
1
Known Names

Molecular Properties

285.3
MW (Da)
1.63
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 C15H15N3O3
MW 285.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.32

Activity Summary

Ki 12 meas. best 9.4
IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.4 9.4 0.4 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.96 8.96 1.1 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.92 8.92 1.2 1
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.89 7.78 1.3 8
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.7 8.7 2.0 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 8.52 8.52 3.0 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 = 0.4 nM 9.4 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1.1 nM 8.96 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 1.2 nM 8.92 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel Ki = 1.3 nM 8.89 Binding affinity against Diazepam sensitive (DS) Gamma-aminobutyric acid A recep... 7752192
GABA-A receptor; anion channel Ki = 1.3 nM 8.89 Displacement of [3H]flunitrazepam from diazepam-sensitive GABA-A benzodiazepine ... 8386247
GABA-A receptor; anion channel Ki = 1.3 nM 8.89 Binding affinity for Diazepam-Sensitive fraction of GABA-A benzodiazepine recept... 8386769
GABA-A receptor; anion channel Ki = 1.3 nM 8.89 Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ... 8390574
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 2.0 nM 8.7 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; anion channel IC50 = 3.0 nM 8.52 Displacement of [3H]flunitrazepam from diazepam-sensitive GABA-A benzodiazepine ... 8386247
GABA-A receptor; anion channel Ki = 214.0 nM 6.67 Binding affinity against Diazepam insensitive (DI) Gamma-aminobutyric acid A rec... 7752192
GABA-A receptor; anion channel Ki = 214.0 nM 6.67 Displacement of [3H]flunitrazepam from diazepam-insensitive GABA-A benzodiazepin... 8386247
GABA-A receptor; anion channel Ki = 214.0 nM 6.67 Binding affinity for Diazepam-Insensitive fraction of GABA-A benzodiazepine rece... 8386769
GABA-A receptor; anion channel Ki = 214.0 nM 6.67 Binding affinity for Diazepam insensitive (DI) isoform of the benzodiazepine (Bz... 8390574

Literature References

PubMed DOI Target Context # Activities
8386769 10.1021/jm00060a007 GABA-A receptor; anion channel 4
8386247 10.1021/jm00056a008 GABA-A receptor; anion channel 3
8390574 10.1021/jm00065a004 GABA-A receptor; anion channel 3
7752192 10.1021/jm00010a013 GABA-A receptor; anion channel 2
8386247 10.1021/jm00056a008 Unchecked 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

Data from ChEMBL 36 via Core Engine