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Compound Detail

CHEMBL3797972

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CS[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3797972
Phase Preclinical
Structure Type MOL
InChI Key SEXVKZRPNMKFIH-LRMGWDNHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
-0.78
ALogP
10
HBA
3
HBD
143.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12N6O3S
MW 308.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.26

Activity Summary

IC50 2 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.08 5.08 8280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8280.0 nM 5.08 Antimalarial activity against erythrocytic stage of Plasmodium falciparum K1 aft... 27156774

Literature References

PubMed DOI Target Context # Activities
27156774 10.1016/j.bmcl.2016.04.053 Plasmodium falciparum 1
27156774 10.1016/j.bmcl.2016.04.053 L6 1
27156774 10.1016/j.bmcl.2016.04.053 Unchecked 1

Data from ChEMBL 36 via Core Engine