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Compound Detail

CHEMBL578905

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O=C1C(Nc2ccccc2)=C(N2CCCCC2)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578905
Phase Preclinical
Structure Type MOL
InChI Key ZTVZJPLQFQZWPX-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
3.88
ALogP
4
HBA
1
HBD
49.4
PSA (Ų)
0.93
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 C21H20N2O2
MW 332.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.55

Activity Summary

IC50 6 meas. best 5.39
EC50 3 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.42 6.325 383.0 2
Protein RecA
CHEMBL1741171
 EC50 5.66 5.66 2210.0 1
Unchecked
CHEMBL612545
 IC50 5.39 5.09 4090.0 4
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.32 5.32 4780.0 1
Krueppel-like factor 5
CHEMBL1293249
 IC50 4.87 4.87 13445.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 383.0 nM 6.42 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 590.0 nM 6.23 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Protein RecA EC50 = 2210.0 nM 5.66 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 4090.0 nM 5.39 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked IC50 = 4537.0 nM 5.34 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Apoptotic protease-activating factor 1 IC50 = 4780.0 nM 5.32 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 12415.0 nM 4.91 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Krueppel-like factor 5 IC50 = 13445.0 nM 4.87 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked IC50 = 18900.0 nM 4.72 PubChem BioAssay. Dose Response confirmation of small molecule inhibitors origin... -

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