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Compound Detail

CHEMBL4795452

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O=C(Nc1ccc(Cl)cc1)N1CCC[C@H]1c1nc(-c2ccc(F)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795452
Phase Preclinical
Structure Type MOL
InChI Key XTPPLQQPCZFRFE-INIZCTEOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.8
MW (Da)
4.90
ALogP
4
HBA
1
HBD
71.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClFN4O2
MW 386.81
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.27

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Haemonchus contortus
CHEMBL613144
 IC50 5.89 5.305 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Haemonchus contortus IC50 = 1300.0 nM 5.89 Anti-helmintic activity against third-stage Haemonchus contortus larvae assessed... 32018095
Haemonchus contortus IC50 = 19000.0 nM 4.72 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