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

CHEMBL282279

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
COC(=O)C1=C(C)N=C(SC)NC1c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282279
Phase Preclinical
Structure Type MOL
InChI Key MVPKEMFRHCJQBS-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
2.41
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3O4S
MW 321.36
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.24

Activity Summary

IC50 4 meas. best 6.55
Kd 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL1940
 Kd 6.92 6.62 120.0 2
Oryctolagus cuniculus
CHEMBL374
 IC50 6.55 6.075 280.0 2
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL2830
 IC50 5.48 5.48 3290.0 1
Voltage-dependent L-type calcium channel subunit alpha-1D
CHEMBL4132
 IC50 4.97 4.97 10620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-dependent L-type calcium channel subunit alpha-1C Kd = 120.0 nM 6.92 Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig v... 2329573
Oryctolagus cuniculus IC50 = 280.0 nM 6.55 Vasorelaxant potency in isolated potassium (K(+)-depolarized rabbit thoracic aor... 2329573
Voltage-dependent L-type calcium channel subunit alpha-1C Kd = 480.0 nM 6.32 Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myo... 7837222
Oryctolagus cuniculus IC50 = 2500.0 nM 5.6 In vitro inhibition of potassium-induced contractions in rabbit aorta strips. 7837222
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 3290.0 nM 5.48 Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alp... 23688558
Voltage-dependent L-type calcium channel subunit alpha-1D IC50 = 10620.0 nM 4.97 Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-... 23688558

Literature References

PubMed DOI Target Context # Activities
7837222 10.1021/jm00001a017 Oryctolagus cuniculus 2
2329573 10.1021/jm00167a035 Oryctolagus cuniculus 1
2329573 10.1021/jm00167a035 Voltage-dependent L-type calcium channel subunit alpha-1C 1
7837222 10.1021/jm00001a017 Voltage-dependent L-type calcium channel subunit alpha-1C 1
23688558 10.1016/j.bmc.2013.04.054 Voltage-dependent L-type calcium channel subunit alpha-1D 1
23688558 10.1016/j.bmc.2013.04.054 Voltage-dependent L-type calcium channel subunit alpha-1C 1
23688558 10.1016/j.bmc.2013.04.054 Unchecked 1

Data from ChEMBL 36 via Core Engine