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Compound Detail

CHEMBL219401

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Cc1cc(NS(C)(=O)=O)cc(C)c1NC(=O)C[C@@H]1CCCN2CCCC[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219401
Phase Preclinical
Structure Type MOL
InChI Key OOAZNWFXPCUFSE-FUHWJXTLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.6
MW (Da)
3.27
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.80
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 C20H31N3O3S
MW 393.55
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.02

Activity Summary

EC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 310.0 nM 6.51 Negative inotropic activity assessed as decrease in developed tension in isolate... 17228875

Literature References

PubMed DOI Target Context # Activities
17228875 10.1021/jm060878m NON-PROTEIN TARGET 4
17228875 10.1021/jm060878m Aorta 1

Data from ChEMBL 36 via Core Engine