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Compound Detail

CHEMBL4800223

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O=C(Nc1ccc(Cl)cc1)N1CCC[C@H]1c1nc(-c2ccccc2Cl)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800223
Phase Preclinical
Structure Type MOL
InChI Key NQUGRWQRFRXALK-INIZCTEOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.3
MW (Da)
5.41
ALogP
4
HBA
1
HBD
71.3
PSA (Ų)
0.63
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 C19H16Cl2N4O2
MW 403.27
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.06

Activity Summary

IC50 2 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Haemonchus contortus
CHEMBL613144
 IC50 5.04 4.87 9200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Haemonchus contortus IC50 = 9200.0 nM 5.04 Anti-helmintic activity against third-stage Haemonchus contortus larvae assessed... 32018095
Haemonchus contortus IC50 = 20000.0 nM 4.7 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