Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL297457

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C/N=C(/S)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL297457
Phase Preclinical
Structure Type MOL
InChI Key YCAMNSDXCCDILU-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
3.11
ALogP
4
HBA
1
HBD
64.7
PSA (Ų)
0.30
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 C13H14N2O3S
MW 278.33
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.02

Activity Summary

EC50 5 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 8.89 8.874 1.3 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 1.288 nM 8.89 Molar concentration required to relax rat aorta precontracted with 30 mM KCL by ... -
Rattus norvegicus EC50 = 1.349 nM 8.87 Negative logarithm of the molar concentration required to relax rat aorta precon... -
Rattus norvegicus EC50 = 1.349 nM 8.87 Negative logarithm of the molar concentration required to relax rat aorta precon... -
Rattus norvegicus EC50 = 1.349 nM 8.87 Molar concentration required to relax rat aorta precontracted with 30 mM KCL by ... -
Rattus norvegicus EC50 = 1.349 nM 8.87 Negative logarithm of the molar concentration required to relax rat aorta precon... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00007-G Rattus norvegicus 2
- 10.1016/S0960-894X(00)80037-2 Rattus norvegicus 2
- 10.1016/S0960-894X(01)80837-4 Rattus norvegicus 2
- 10.1016/S0960-894X(01)80729-0 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine