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Compound Detail

CHEMBL1493528

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OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21.[O-][Cl+3]([O-])([O-])[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1493528
Phase Preclinical
Structure Type MOL
InChI Key WMRQNJSFDYKMES-UHFFFAOYSA-M
Parent Compound CHEMBL1197656
Active Moiety CHEMBL1197656
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
1.50
ALogP
4
HBA
1
HBD
49.5
PSA (Ų)
0.59
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 C18H20ClN3O6
MW 409.83
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.80

Activity Summary

EC50 4 meas. best 7.25
IC50 4 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.25 6.935 56.4 2
Unchecked
CHEMBL612545
 EC50 5.58 5.58 2610.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.09 5.09 8080.0 1
Caspase-3
CHEMBL2334
 IC50 4.97 4.97 10800.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.77 4.77 17000.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.55 4.55 28000.0 1
Mitochondrial peptide methionine sulfoxide reductase
CHEMBL2007622
 EC50 4.28 4.28 53047.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 56.4 nM 7.25 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 242.6 nM 6.62 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked EC50 = 2610.0 nM 5.58 PUBCHEM_BIOASSAY: Confirmation dose response of additional hit compounds from hi... -
Sentrin-specific protease 6 IC50 = 8080.0 nM 5.09 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 10800.0 nM 4.97 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Sentrin-specific protease 8 IC50 = 17000.0 nM 4.77 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 28000.0 nM 4.55 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Mitochondrial peptide methionine sulfoxide reductase EC50 = 53047.0 nM 4.28 PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... -

Literature References

PubMed DOI Target Context # Activities
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine