Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL601497

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C)c1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL601497
Phase Preclinical
Structure Type MOL
InChI Key MQUCXEUAUROOMX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.80
ALogP
5
HBA
2
HBD
96.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N2O3
MW 394.52
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 1300.0 nM 5.89 Antiparasitic activity against Toxoplasma gondii infected in human HFF cells aft... 31585276

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 9
20485428 10.1038/nature09099 Toxoplasma gondii 1
20485428 10.1038/nature09099 Trypanosoma brucei 1
20485428 10.1038/nature09099 HepG2 1
20485428 10.1038/nature09099 HEK293 1
20485428 10.1038/nature09099 Leishmania major 1
20485428 10.1038/nature09099 BJ 1
20485428 10.1038/nature09099 Raji 1
31585276 10.1016/j.ejmech.2019.111711 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine