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Compound Detail

CHEMBL2041249

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COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)CC2c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2041249
Phase Preclinical
Structure Type MOL
InChI Key DVUPJCJDXSMJBT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
4.04
ALogP
8
HBA
0
HBD
94.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N6O3
MW 482.54
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Entamoeba histolytica
CHEMBL612853
 IC50 5.97 5.97 1080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Entamoeba histolytica IC50 = 1080.0 nM 5.97 Antiamnesic activity against Entamoeba histolytica HM1:IMSS after 72 hrs by micr... 22658085

Literature References

PubMed DOI Target Context # Activities
22658085 10.1016/j.ejmech.2012.03.049 HepG2 2
22658085 10.1016/j.ejmech.2012.03.049 Unchecked 1
22658085 10.1016/j.ejmech.2012.03.049 Entamoeba histolytica 1

Data from ChEMBL 36 via Core Engine