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Compound Detail

CHEMBL3298112

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O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1cc(I)cc(I)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298112
Phase Preclinical
Structure Type MOL
InChI Key XZTONAZXDPRIPR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

575.6
MW (Da)
6.17
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.37
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12ClI2NO2
MW 575.57
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chitinase
CHEMBL1795119
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chitinase IC50 = 370.0 nM 6.43 Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbell... 24918716

Literature References

PubMed DOI Target Context # Activities
24918716 10.1021/jm5006435 Unchecked 3
24918716 10.1021/jm5006435 Chitinase 2
24918716 10.1021/jm5006435 Caenorhabditis elegans 1

Data from ChEMBL 36 via Core Engine