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Compound Detail

CHEMBL4797476

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O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC[C@H]1c1nc(-c2ccccc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797476
Phase Preclinical
Structure Type MOL
InChI Key UYGQMXCSTNMFDQ-INIZCTEOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
4.01
ALogP
6
HBA
1
HBD
114.4
PSA (Ų)
0.54
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 C19H17N5O4
MW 379.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.10

Activity Summary

IC50 2 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 2

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
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