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Compound Detail

CHEMBL401482

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CN(C)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401482
Phase Preclinical
Structure Type MOL
InChI Key DEGJHPCQOUIIID-UUOKUNOPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
-2.79
ALogP
8
HBA
4
HBD
128.0
PSA (Ų)
0.47
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 C11H17N3O6
MW 287.27
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.69

Activity Summary

IC50 2 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.5 4.5 31700.0 1
CHO
CHEMBL613853
 IC50 4.17 4.17 68300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 31700.0 nM 4.5 Antimalarial activity against Plasmodium falciparum 3D7 18189347
CHO IC50 = 68300.0 nM 4.17 Cytotoxicity against CHO cells 18189347

Literature References

PubMed DOI Target Context # Activities
19260677 10.1021/jm801224t NON-PROTEIN TARGET 8
19260677 10.1021/jm801224t MCF7 2
18189347 10.1021/jm7010673 Plasmodium falciparum 1
18189347 10.1021/jm7010673 CHO 1
19260677 10.1021/jm801224t OCI-AML2 1
19260677 10.1021/jm801224t OVCAR-4 1
19260677 10.1021/jm801224t COLO 205 1
19260677 10.1021/jm801224t ADMET 1
19260677 10.1021/jm801224t T47D 1
19260677 10.1021/jm801224t PC-3 1
19260677 10.1021/jm801224t SNB-19 1

Data from ChEMBL 36 via Core Engine