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Compound Detail

CHEMBL45450

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CCO/C(O)=C1\C(COCCCN2CCN(C)CC2)=NC(C)=C(C(=O)OC)C1c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45450
Phase Preclinical
Structure Type MOL
InChI Key ZEFMQUMWVCIRST-SHHOIMCASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

506.0
MW (Da)
3.79
ALogP
8
HBA
1
HBD
83.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36ClN3O5
MW 506.04
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3.981 nM 8.4 In vitro calcium antagonist activity was assessed against calcium induced constr... 2943898

Literature References

PubMed DOI Target Context # Activities
2943898 10.1021/jm00159a022 NON-PROTEIN TARGET 1
2943898 10.1021/jm00159a022 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine