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Compound Detail

CHEMBL3335818

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CC(C)=C/C(C)=N\N=C1\SCC(=O)N1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3335818
Phase Preclinical
Structure Type MOL
InChI Key WLVBDFFIPMKJDM-UJZKLVBASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
3.46
ALogP
4
HBA
0
HBD
45.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3OS
MW 301.42
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 23000.0 nM 4.64 Antiparasitic activity against Toxoplasma gondii infected in human foreskin fibr... 25140751

Literature References

PubMed DOI Target Context # Activities
25140751 10.1016/j.ejmech.2014.08.046 Toxoplasma gondii 3
25140751 10.1016/j.ejmech.2014.08.046 HFF 1
25140751 10.1016/j.ejmech.2014.08.046 ADMET 1

Data from ChEMBL 36 via Core Engine