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Compound Detail

CHEMBL45823

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CCO/C(O)=C1\C(COCCN(C)C)=NC(C)=C(C(=O)OC)C1c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45823
Phase Preclinical
Structure Type MOL
InChI Key SVRPGADJVYLSRW-SHHOIMCASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
4.21
ALogP
7
HBA
1
HBD
80.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N2O5
MW 452.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.1 7.1 79.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 79.43 nM 7.1 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