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Compound Detail

CHEMBL4792852

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Cc1ccccc1-c1noc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4792852
Phase Preclinical
Structure Type MOL
InChI Key AOJKELXWAWZTII-KRWDZBQOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.9
MW (Da)
5.07
ALogP
4
HBA
1
HBD
71.3
PSA (Ų)
0.69
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClN4O2
MW 382.85
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.00

Activity Summary

IC50 2 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Haemonchus contortus
CHEMBL613144
 IC50 6.11 5.205 780.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Haemonchus contortus IC50 = 780.0 nM 6.11 Anti-helmintic activity against third-stage Haemonchus contortus larvae assessed... 32018095
Haemonchus contortus IC50 = 50000.0 nM 4.3 Anti-helmintic activity against fourth stage of Haemonchus contortus larvae asse... 32018095

Literature References

PubMed DOI Target Context # Activities
32018095 10.1016/j.ejmech.2020.112100 Haemonchus contortus 2
32018095 10.1016/j.ejmech.2020.112100 MCF-10A 2

Data from ChEMBL 36 via Core Engine