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Compound Detail

CHEMBL4780182

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COc1ccc(-c2noc([C@@H]3CCCN3C(=O)Nc3ccc(Cl)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780182
Phase Preclinical
Structure Type MOL
InChI Key MWYJSLNOEXGRQD-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

398.9
MW (Da)
4.77
ALogP
5
HBA
1
HBD
80.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClN4O3
MW 398.85
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.92

Activity Summary

IC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Haemonchus contortus
CHEMBL613144
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

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