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Compound Detail

CHEMBL1780213

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CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4nc5ccc(OC)cc5s4)cc-3oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1780213
Phase Preclinical
Structure Type MOL
InChI Key PBSUNDYMTOHZNS-UQRQXUALSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
6.78
ALogP
7
HBA
0
HBD
63.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24N4O2S
MW 480.59
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.95 6.95 112.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 112.5 nM 6.95 Antimalarial activity against chloroquine and pyrimethamine resistant Plasmodium... 24900219

Literature References

PubMed DOI Target Context # Activities
24900219 10.1021/ml100120a Plasmodium berghei 2
24900219 10.1021/ml100120a Plasmodium falciparum 1
24900219 10.1021/ml100120a L6 1
24900219 10.1021/ml100120a Unchecked 1

Data from ChEMBL 36 via Core Engine