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Compound Detail

CHEMBL1172785

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COc1ccc2c(c1)nc(-c1ccccc1)c(=O)n2C[C@H]1CCCN2CCCC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172785
Phase Preclinical
Structure Type MOL
InChI Key CHHZDSNLFSHSJT-KNQAVFIVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
4.34
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N3O2
MW 403.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.56

Activity Summary

EC50 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.51 6.165 31.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 31.0 nM 7.51 Negative inotropic activity against potassium-induced contraction in guinea pig ... 20509610
NON-PROTEIN TARGET EC50 = 15290.0 nM 4.82 Negative chronotropic activity against potassium-induced contraction in guinea p... 20509610

Literature References

PubMed DOI Target Context # Activities
20509610 10.1021/jm100298d NON-PROTEIN TARGET 4
20509610 10.1021/jm100298d Aorta 1

Data from ChEMBL 36 via Core Engine