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Compound Detail

CHEMBL1173425

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COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCCN2CCCC[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173425
Phase Preclinical
Structure Type MOL
InChI Key YUCLAWNEOWLSFX-KBXCAEBGSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

393.9
MW (Da)
3.30
ALogP
4
HBA
2
HBD
70.7
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 C20H28ClN3O3
MW 393.92
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.92

Activity Summary

EC50 2 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.75 7.185 18.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 18.0 nM 7.75 Negative inotropic activity against potassium-induced contraction in guinea pig ... 20509610
NON-PROTEIN TARGET EC50 = 240.0 nM 6.62 Antiarrhythmic activity in sinusoidal alternating current-induced guinea pig lef... 20509610

Literature References

PubMed DOI Target Context # Activities
20509610 10.1021/jm100298d NON-PROTEIN TARGET 10
20509610 10.1021/jm100298d Molecular identity unknown 10
20509610 10.1021/jm100298d Heart 5
20509610 10.1021/jm100298d Aorta 2
20509610 10.1021/jm100298d Unchecked 1

Data from ChEMBL 36 via Core Engine