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Compound Detail

CHEMBL44662

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CCO/C(O)=C1\C(COCCN)=NC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL44662
Phase Preclinical
Structure Type MOL
InChI Key AUKZUPPVYDPVSA-CZIZESTLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
3.11
ALogP
7
HBA
2
HBD
103.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25ClN2O5
MW 408.88
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.78

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 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