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Compound Detail

CHEMBL300302

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

Basic Information

ChEMBL ID CHEMBL300302
Phase Preclinical
Structure Type MOL
InChI Key XWQDOIKQJOXMTM-XTQSDGFTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.0
MW (Da)
4.10
ALogP
7
HBA
1
HBD
80.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31ClN2O5
MW 450.96
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2.512 nM 8.6 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