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Compound Detail

CHEMBL581868

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CCCCCc1ccc(OCCCC[n+]2cccc(C)c2)c(CCCCC)c1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL581868
Phase Preclinical
Structure Type MOL
InChI Key SCNIMKIMZQXOTQ-UHFFFAOYSA-M
Parent Compound CHEMBL1197673
Active Moiety CHEMBL1197673
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.6
MW (Da)
6.61
ALogP
1
HBA
0
HBD
13.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H40ClNO
MW 418.07
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.04

Activity Summary

IC50 9 meas. best 7.46
EC50 4 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 7.46 7.46 34.6 1
Plasmodium falciparum
CHEMBL364
 EC50 6.47 6.31 336.0 2
Unchecked
CHEMBL612545
 EC50 6.12 6.05 755.0 2
Jurkat
CHEMBL397
 IC50 5.33 5.33 4680.0 1
Unchecked
CHEMBL612545
 IC50 5.22 4.442 6070.0 5
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.54 4.54 28500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 34.6 nM 7.46 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Plasmodium falciparum EC50 = 336.0 nM 6.47 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 713.0 nM 6.15 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked EC50 = 755.0 nM 6.12 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 1050.0 nM 5.98 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Jurkat IC50 = 4680.0 nM 5.33 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked IC50 = 6070.0 nM 5.22 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
Apoptotic protease-activating factor 1 IC50 = 28500.0 nM 4.54 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 38700.0 nM 4.41 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked IC50 = 59120.0 nM 4.23 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 64940.0 nM 4.19 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 68800.0 nM 4.16 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of both... -

Literature References

PubMed DOI Target Context # Activities
22096101 10.1126/science.1211936 Plasmodium yoelii 3
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