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Compound Detail

CHEMBL4776646

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Cc1ccc(Oc2ccc(CNC(=O)c3c(F)cnn3C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776646
Phase Preclinical
Structure Type MOL
InChI Key ZEZMCWBYKHPPHA-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.59
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18FN3O2
MW 339.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.56

Activity Summary

IC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 6.685 10.0 2
MCF-10A
CHEMBL614321
 IC50 4.86 4.86 13700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 Inhibition of Haemonchus contortus by L4 development assay 33352050
Unchecked IC50 = 4300.0 nM 5.37 Toxicity in rat FAO cells assessed as reduction in cellular respiration incubate... 33352050
MCF-10A IC50 = 13700.0 nM 4.86 Toxicity in human MCF-10A cells 33352050

Literature References

PubMed DOI Target Context # Activities
33352050 10.1021/acs.jmedchem.0c01793 Unchecked 4
33352050 10.1021/acs.jmedchem.0c01793 ADMET 3
33352050 10.1021/acs.jmedchem.0c01793 MCF-10A 1

Data from ChEMBL 36 via Core Engine