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Compound Detail

CHEMBL4227231

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COc1ccc(-n2c(-c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4227231
Phase Preclinical
Structure Type MOL
InChI Key QWNOZEOAKRQPDZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.79
ALogP
6
HBA
0
HBD
62.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N2O4
MW 372.38
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 40000.0 nM 4.4 Antiparasitic activity against tachyzoite stage of Toxoplasma gondii expressing ... 29598911

Literature References

PubMed DOI Target Context # Activities
29598911 10.1016/j.bmcl.2018.03.036 Toxoplasma gondii 2
29598911 10.1016/j.bmcl.2018.03.036 HFF 1
29598911 10.1016/j.bmcl.2018.03.036 ADMET 1

Data from ChEMBL 36 via Core Engine