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Compound Detail

CHEMBL600734

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CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600734
Phase Preclinical
Structure Type MOL
InChI Key COATXBHZYVUJQP-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
4.25
ALogP
4
HBA
1
HBD
66.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21FN2O3
MW 428.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.84

Activity Summary

EC50 12 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.5 5.735 317.0 8
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.22 6.22 596.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.17 6.17 679.0 2
Protein RecA
CHEMBL1741171
 EC50 6.11 6.11 776.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 317.0 nM 6.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 444.0 nM 6.35 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 540.0 nM 6.27 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
ATP-dependent molecular chaperone HSP82 EC50 = 596.0 nM 6.22 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Plasmodium falciparum EC50 = 680.0 nM 6.17 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 679.0 nM 6.17 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked EC50 = 708.0 nM 6.15 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Protein RecA EC50 = 776.0 nM 6.11 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 4918.0 nM 5.31 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 7475.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 8201.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 8344.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

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