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Compound Detail

CHEMBL1172220

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Cc1cc(C)c(NC(=O)C[C@@H]2CCCN3CCCC[C@H]23)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172220
Phase Preclinical
Structure Type MOL
InChI Key FTMIMXCDKUZWMX-ZWKOTPCHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.5
MW (Da)
4.20
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.91
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 C20H30N2O
MW 314.47
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.64

Activity Summary

EC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 10.0 nM 8.0 Negative inotropic activity against potassium-induced contraction in guinea pig ... 20509610

Literature References

PubMed DOI Target Context # Activities
20509610 10.1021/jm100298d NON-PROTEIN TARGET 3
20509610 10.1021/jm100298d Aorta 1

Data from ChEMBL 36 via Core Engine