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Compound Detail

CHEMBL489905

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CCCCS(=O)(=O)CCOC(=O)c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489905
Phase Preclinical
Structure Type MOL
InChI Key QEOZNPLDGRQRPQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
1.97
ALogP
6
HBA
0
HBD
103.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17NO6S
MW 315.35
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.5 6.5 320.0 1
ADMET
CHEMBL612558
 IC50 4.47 4.47 33600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 320.0 nM 6.5 Inhibition of Plasmodium falciparum KAS3 expressed in Escherichia coli assessed ... 19191586
ADMET IC50 = 33600.0 nM 4.47 Cytotoxicity against mouse J774.G8 cells after 72 hrs by MTS assay 19191586

Literature References

PubMed DOI Target Context # Activities
19191586 10.1021/jm8008103 Plasmodium falciparum 3
19191586 10.1021/jm8008103 ADMET 2
19191586 10.1021/jm8008103 Unchecked 1

Data from ChEMBL 36 via Core Engine