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Compound Detail

CHEMBL4105280

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COc1ccc(-n2c(-c3ccc(OCc4ccccc4)cc3)nc3ccccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4105280
Phase Preclinical
Structure Type MOL
InChI Key VRHJLLIQOLLIST-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
5.64
ALogP
5
HBA
0
HBD
53.4
PSA (Ų)
0.35
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 C28H22N2O3
MW 434.50
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 4000.0 nM 5.4 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 4
28943043 10.1016/j.bmcl.2017.09.026 Human alphaherpesvirus 1 2
28943043 10.1016/j.bmcl.2017.09.026 Unchecked 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