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Compound Detail

CHEMBL235303

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CON(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235303
Phase Preclinical
Structure Type MOL
InChI Key CAFHPCUZTMKUHZ-WOUKDFQISA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
-1.56
ALogP
10
HBA
3
HBD
126.0
PSA (Ų)
0.57
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 C12H17N5O5
MW 311.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.79

Activity Summary

IC50 3 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.9 4.72 12480.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 12480.0 nM 4.9 Antimalarial activity against chloroquine,pyrimethamine-resistant Plasmodium fal... 17548196
Plasmodium falciparum IC50 = 21810.0 nM 4.66 Antimalarial activity against drug-sensitive Plasmodium falciparum 3D7 after 24 ... 17548196
Plasmodium falciparum IC50 = 25220.0 nM 4.6 Antimalarial activity against chloroquine, pyrimethamine and cycloguanil-resista... 17548196

Literature References

PubMed DOI Target Context # Activities
17548196 10.1016/j.bmc.2007.05.038 Plasmodium falciparum 3
17548196 10.1016/j.bmc.2007.05.038 Unchecked 3
17548196 10.1016/j.bmc.2007.05.038 KB 1
21349610 10.1016/j.ejmech.2011.01.055 K562 1
21349610 10.1016/j.ejmech.2011.01.055 HeLa 1
21349610 10.1016/j.ejmech.2011.01.055 Caco-2 1
21349610 10.1016/j.ejmech.2011.01.055 HT-29 1
21349610 10.1016/j.ejmech.2011.01.055 MCF7 1

Data from ChEMBL 36 via Core Engine