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Compound Detail

CHEMBL4094270

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CC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094270
Phase Preclinical
Structure Type MOL
InChI Key GARDOWZVKKLKFJ-IOSLPCCCSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
-1.70
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15FN6O4
MW 326.29
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.42

Activity Summary

IC50 4 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 19000.0 nM 4.72 Antiplasmodial activity against chloroquine resistant Plasmodium falciparum K1 e... 28284860

Literature References

PubMed DOI Target Context # Activities
28284860 10.1016/j.bmc.2017.02.016 Unchecked 4
28284860 10.1016/j.bmc.2017.02.016 Trypanosoma brucei rhodesiense 1
28284860 10.1016/j.bmc.2017.02.016 L6 1
28284860 10.1016/j.bmc.2017.02.016 Trypanosoma cruzi 1
28284860 10.1016/j.bmc.2017.02.016 Leishmania donovani 1
28284860 10.1016/j.bmc.2017.02.016 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine