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Compound Detail

CHEMBL600313

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CCC(=O)N(C1=C(NC)C(=O)c2ccccc2C1=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600313
Phase Preclinical
Structure Type MOL
InChI Key STRLJVAPUPIDGJ-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
2.14
ALogP
4
HBA
1
HBD
66.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N2O3
MW 300.36
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.45

Activity Summary

IC50 7 meas. best 5.16
EC50 3 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.05 7.745 9.0 2
Caspase-3
CHEMBL2334
 IC50 5.16 5.16 6860.0 1
Protein RecA
CHEMBL1741171
 EC50 5.04 5.04 9210.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.78 4.78 16700.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.68 4.68 20800.0 1
Unchecked
CHEMBL612545
 IC50 4.61 4.475 24600.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.6 4.6 25000.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.48 4.48 33200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 8.99 nM 8.05 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 36.5 nM 7.44 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Caspase-3 IC50 = 6860.0 nM 5.16 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Protein RecA EC50 = 9210.0 nM 5.04 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Sentrin-specific protease 6 IC50 = 16700.0 nM 4.78 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Apoptotic protease-activating factor 1 IC50 = 20800.0 nM 4.68 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 24600.0 nM 4.61 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Sentrin-specific protease 8 IC50 = 25000.0 nM 4.6 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 33200.0 nM 4.48 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 45800.0 nM 4.34 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -

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
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine