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Compound Detail

CHEMBL236537

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OC[C@H]1O[C@@H](n2cnc3/c(=N\O)[nH]cnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236537
Phase Preclinical
Structure Type MOL
InChI Key QROZCFCNYCVEDO-KQYNXXCUSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

283.2
MW (Da)
-2.34
ALogP
9
HBA
5
HBD
149.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H13N5O5
MW 283.24
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.40

Activity Summary

IC50 4 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.05 6.05 900.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.16 5.0533 6900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Cytotoxicity against mouse leukemia cells 26314922
Plasmodium falciparum IC50 = 6900.0 nM 5.16 Antimalarial activity against chloroquine,pyrimethamine-resistant Plasmodium fal... 17548196
Plasmodium falciparum IC50 = 8560.0 nM 5.07 Antimalarial activity against chloroquine, pyrimethamine and cycloguanil-resista... 17548196
Plasmodium falciparum IC50 = 11610.0 nM 4.93 Antimalarial activity against drug-sensitive Plasmodium falciparum 3D7 after 24 ... 17548196

Literature References

PubMed DOI Target Context # Activities
17548196 10.1016/j.bmc.2007.05.038 Unchecked 3
17548196 10.1016/j.bmc.2007.05.038 Plasmodium falciparum 3
31790578 10.1021/acs.jmedchem.9b01483 Mitochondrial amidoxime reducing component 2 2
6092635 10.1021/jm00377a007 Human alphaherpesvirus 1 2
6092635 10.1021/jm00377a007 Vaccinia virus 2
31790578 10.1021/acs.jmedchem.9b01483 Mitochondrial amidoxime-reducing component 1 2
18180344 10.1128/aac.01056-07 Enterovirus C 2
18180344 10.1128/aac.01056-07 ADMET 2
18180344 10.1128/aac.01056-07 Coxsackievirus 1
26314922 10.1016/j.bmc.2015.07.045 NON-PROTEIN TARGET 1
21349610 10.1016/j.ejmech.2011.01.055 MCF7 1
21349610 10.1016/j.ejmech.2011.01.055 HT-29 1
21349610 10.1016/j.ejmech.2011.01.055 Caco-2 1
21349610 10.1016/j.ejmech.2011.01.055 HeLa 1
21349610 10.1016/j.ejmech.2011.01.055 K562 1
2066996 10.1021/jm00111a044 P388 1
17548196 10.1016/j.bmc.2007.05.038 KB 1
2999397 10.1021/jm00149a016 ADMET 1
2999397 10.1021/jm00149a016 Alpha-1A adrenergic receptor 1
2066996 10.1021/jm00111a044 L1210 1

Data from ChEMBL 36 via Core Engine