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Compound Detail

CHEMBL578257

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CCCC[n+]1c(C=C2C=Cc3ccccc3N2CC)sc2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578257
Phase Preclinical
Structure Type MOL
InChI Key ROPCUVVSHDENFM-UHFFFAOYSA-M
Parent Compound CHEMBL195575
Active Moiety CHEMBL195575
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
5.88
ALogP
2
HBA
0
HBD
7.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25IN2S
MW 488.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.61

Activity Summary

IC50 6 meas. best 5.71
EC50 4 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.24 7.24 58.0 1
Plasmodium falciparum
CHEMBL364
 EC50 7.09 6.865 81.5 2
HEK293
CHEMBL614818
 IC50 5.71 5.4567 1947.0 3
Unchecked
CHEMBL612545
 IC50 5.7 5.395 2020.0 2
HEK293
CHEMBL614818
 EC50 5.66 5.66 2170.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.72 4.72 19200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 58.0 nM 7.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
Plasmodium falciparum EC50 = 81.5 nM 7.09 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 227.9 nM 6.64 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
HEK293 IC50 = 1947.0 nM 5.71 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 1957.5 nM 5.71 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Unchecked IC50 = 2020.0 nM 5.7 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
HEK293 EC50 = 2170.0 nM 5.66 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked IC50 = 8190.0 nM 5.09 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
HEK293 IC50 = 11122.12 nM 4.95 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 19200.0 nM 4.72 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

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