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Compound Detail

CHEMBL204844

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CC(C)(C)c1cccc2ncn(CC(=O)C[C@H]3NCCC[C@@H]3O)c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204844
Phase Preclinical
Structure Type MOL
InChI Key UBMRHVSTRSTSLH-SJORKVTESA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
1.77
ALogP
6
HBA
2
HBD
84.2
PSA (Ų)
0.87
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 C20H27N3O3
MW 357.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.12

Activity Summary

IC50 3 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.88 6.84 132.0 2
Hepatocyte
CHEMBL613289
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 132.0 nM 6.88 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 16434194
Plasmodium falciparum IC50 = 160.0 nM 6.8 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 16434194
Hepatocyte IC50 = 7000.0 nM 5.16 Cytotoxicity against rat hepatocytes 16434194

Literature References

PubMed DOI Target Context # Activities
16434194 10.1016/j.bmcl.2006.01.009 Plasmodium falciparum 2
16434194 10.1016/j.bmcl.2006.01.009 Hepatocyte 1

Data from ChEMBL 36 via Core Engine