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Compound Detail

CHEMBL2289591

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CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(Cl)cc3)cc2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2289591
Phase Preclinical
Structure Type MOL
InChI Key ZCJYNFNJUQPDSI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

404.3
MW (Da)
5.01
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.63
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19Cl2N3O2
MW 404.30
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.31

Activity Summary

IC50 3 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.1 6.695 80.0 2
MCF-10A
CHEMBL614321
 IC50 5.06 5.06 8700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 80.0 nM 7.1 Inhibition of Haemonchus contortus by L4 development assay 33352050
Unchecked IC50 = 510.0 nM 6.29 Toxicity in rat FAO cells assessed as reduction in cellular respiration incubate... 33352050
MCF-10A IC50 = 8700.0 nM 5.06 Toxicity in human MCF-10A cells 33352050

Literature References

PubMed DOI Target Context # Activities
33352050 10.1021/acs.jmedchem.0c01793 Unchecked 4
- 10.1584/jpestics.21.305 Nephotettix cincticeps 3
33352050 10.1021/acs.jmedchem.0c01793 ADMET 1
33352050 10.1021/acs.jmedchem.0c01793 MCF-10A 1

Data from ChEMBL 36 via Core Engine