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Compound Detail

CHEMBL375968

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CS(=O)(=O)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375968
Phase Preclinical
Structure Type MOL
InChI Key JKIWWKGYLDRECX-DOTOQJQBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
2.05
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.84
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 C18H27N3O3S
MW 365.50
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

EC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 250.0 nM 6.6 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