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Compound Detail

CHEMBL261982

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CCCN1C(S)=NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261982
Phase Preclinical
Structure Type MOL
InChI Key NMUYSGNBSUTZOC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.48
ALogP
6
HBA
1
HBD
85.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O4S
MW 363.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated L-type calcium channel
CHEMBL2095229
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated L-type calcium channel IC50 = 50.0 nM 7.3 In vitro vasorelaxant activity (calcium channel blocking activity) was determine... 2391701

Literature References

PubMed DOI Target Context # Activities
2391701 10.1021/jm00171a044 Voltage-gated L-type calcium channel 1

Data from ChEMBL 36 via Core Engine