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Compound Detail

CHEMBL585656

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CC(=O)N(Cc1ccc(F)cc1)C1=C(NCCc2ccccc2)C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL585656
Phase Preclinical
Structure Type MOL
InChI Key SNPULDFVHOUJEE-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.30
ALogP
4
HBA
1
HBD
66.5
PSA (Ų)
0.59
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 C27H23FN2O3
MW 442.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.76

Activity Summary

EC50 8 meas. best 8.23
IC50 4 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.23 7.985 5.9 2
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.48 6.48 330.0 1
Unchecked
CHEMBL612545
 EC50 6.11 5.56 785.0 2
Protein RecA
CHEMBL1741171
 EC50 5.85 5.85 1420.0 1
Unchecked
CHEMBL612545
 IC50 5.23 5.0967 5830.0 3
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.13 5.13 7390.0 1
Nucleic Acid
CHEMBL345
 EC50 4.91 4.91 12200.0 1
HT-1080
CHEMBL614580
 EC50 4.81 4.81 15600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 5.93 nM 8.23 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 18.17 nM 7.74 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
ATP-dependent molecular chaperone HSP82 EC50 = 330.0 nM 6.48 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 785.0 nM 6.11 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Protein RecA EC50 = 1420.0 nM 5.85 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 5830.0 nM 5.23 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Apoptotic protease-activating factor 1 IC50 = 7390.0 nM 5.13 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 8490.0 nM 5.07 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked EC50 = 9836.0 nM 5.01 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 10180.0 nM 4.99 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Nucleic Acid EC50 = 12200.0 nM 4.91 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
HT-1080 EC50 = 15600.0 nM 4.81 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HT1080 cell... -

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