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Compound Detail

CHEMBL4795072

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O=C(/C=C/c1ccc(Cl)cc1Cl)NCCCN1C(=O)C=CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795072
Phase Preclinical
Structure Type MOL
InChI Key DTWGVLKGNFHEQC-HWKANZROSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.2
MW (Da)
2.44
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14Cl2N2O3
MW 353.21
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 6000.0 nM 5.22 Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ... 34223161

Literature References

PubMed DOI Target Context # Activities
34223161 10.1039/d1md00089f Botulinum neurotoxin type A 1
34223161 10.1039/d1md00089f HEK293 1

Data from ChEMBL 36 via Core Engine