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Compound Detail

CHEMBL116218

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CCOC(=O)CN(c1nc(C)cs1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116218
Phase Preclinical
Structure Type MOL
InChI Key QSVKDHHDJKJQMH-ZWKOTPCHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
2.97
ALogP
8
HBA
1
HBD
95.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O4S
MW 401.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 4.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.08 4.08 84000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 84000.0 nM 4.08 Vasorelaxant potency determined by measurement of IC50 value for relaxation of r... 9016325

Literature References

PubMed DOI Target Context # Activities
9016325 10.1021/jm9605905 Rattus norvegicus 3

Data from ChEMBL 36 via Core Engine