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Compound Detail

CHEMBL1835167

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CCOP(=O)(NC(C)C)Oc1ccc([N+](=O)[O-])c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835167
Phase Preclinical
Structure Type MOL
InChI Key HCRLHOJYYPWXLN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
3.42
ALogP
5
HBA
1
HBD
90.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H19N2O5P
MW 302.27
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.79

Activity Summary

IC50 1 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.1 4.1 79000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 79000.0 nM 4.1 Antimalarial activity against Plasmodium falciparum 3D7 infected in O-positive h... 21889338

Literature References

PubMed DOI Target Context # Activities
21889338 10.1016/j.bmcl.2011.07.088 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine