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Compound Detail

CHEMBL490105

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Cc1cc(C)c(C2CC(c3ccccc3)=NN2c2nc3nc4ccccc4nc3s2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490105
Phase Preclinical
Structure Type MOL
InChI Key KMCDQUALEDCCQA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
6.52
ALogP
6
HBA
0
HBD
54.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23N5S
MW 449.58
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Entamoeba histolytica
CHEMBL612853
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Entamoeba histolytica IC50 = 3200.0 nM 5.5 Antiamnesic activity against Entamoeba histolytica HM-1:IMSS after 72 hrs by try... 18378360

Literature References

PubMed DOI Target Context # Activities
18378360 10.1016/j.ejmech.2008.02.002 Entamoeba histolytica 1
18378360 10.1016/j.ejmech.2008.02.002 ADMET 1
18378360 10.1016/j.ejmech.2008.02.002 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine