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Compound Detail

CHEMBL4206225

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CC(C)(C)C(=O)OCOP(=O)(/C=C/CN(O)C=O)OCOC(=O)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206225
Phase Preclinical
Structure Type MOL
InChI Key PBKURBKJOQAGHW-VQHVLOKHSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
2.67
ALogP
9
HBA
1
HBD
128.7
PSA (Ų)
0.14
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H28NO9P
MW 409.37
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.35

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.89 7.89 13.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Mus musculus
T1/2 0.08333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 13.0 nM 7.89 Growth inhibition of Plasmodium falciparum 3D7 asynchronous cultures by PicoGree... 30192536

Literature References

PubMed DOI Target Context # Activities
30192536 10.1021/acs.jmedchem.8b01026 Plasmodium falciparum 5
30192536 10.1021/acs.jmedchem.8b01026 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic 3
30192536 10.1021/acs.jmedchem.8b01026 Mus musculus 3
30192536 10.1021/acs.jmedchem.8b01026 ADMET 2
30192536 10.1021/acs.jmedchem.8b01026 Unchecked 2
30192536 10.1021/acs.jmedchem.8b01026 Plasmodium berghei 2
30192536 10.1021/acs.jmedchem.8b01026 HepG2 1

Data from ChEMBL 36 via Core Engine