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Compound Detail

CHEMBL269366

RO-194603
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CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269366
Name RO-194603
Phase Preclinical
Structure Type MOL
InChI Key ZIGMMUKDYCABPW-UHFFFAOYSA-N

Known Names

Ro-194603
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
1
Known Names

Molecular Properties

319.4
MW (Da)
2.47
ALogP
6
HBA
0
HBD
64.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H17N3O3S
MW 319.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.61

Activity Summary

Ki 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 9.7 9.145 0.2 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 0.2 nM 9.7 Binding affinity against Diazepam sensitive (DS) Gamma-aminobutyric acid A recep... 7752192
GABA-A receptor; anion channel Ki = 0.2 nM 9.7 Binding affinity for Diazepam-Sensitive fraction of GABA-A benzodiazepine recept... 8386769
GABA-A receptor; anion channel Ki = 0.2 nM 9.7 Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ... 8390574
GABA-A receptor; anion channel Ki = 2.6 nM 8.59 Binding affinity against Diazepam insensitive (DI) Gamma-aminobutyric acid A rec... 7752192
GABA-A receptor; anion channel Ki = 2.6 nM 8.59 Binding affinity for Diazepam-Insensitive fraction of GABA-A benzodiazepine rece... 8386769
GABA-A receptor; anion channel Ki = 2.6 nM 8.59 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 3
8390574 10.1021/jm00065a004 GABA-A receptor; anion channel 3
7752192 10.1021/jm00010a013 GABA-A receptor; anion channel 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine