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Compound Detail

CHEMBL4573274

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CCCCN(CCCC)CCCOc1ccc2c(=O)c3cc(Cl)c(Cl)cc3[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573274
Phase Preclinical
Structure Type MOL
InChI Key SDZHQWZKPDMYDE-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
6.66
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30Cl2N2O2
MW 449.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.65

Activity Summary

IC50 10 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.77 7.0775 1.7 8
Plasmodium berghei
CHEMBL612653
 IC50 8.11 8.11 7.8 1
HepG2
CHEMBL395
 IC50 4.3 4.3 49945.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2 hr Homo sapiens
T1/2 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.7 nM 8.77 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 3.4 nM 8.47 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium berghei IC50 = 7.8 nM 8.11 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 30852885
Plasmodium falciparum IC50 = 11.0 nM 7.96 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 178.0 nM 6.75 Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... 30852885
Plasmodium falciparum IC50 = 356.0 nM 6.45 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885
Plasmodium falciparum IC50 = 602.0 nM 6.22 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
Plasmodium falciparum IC50 = 750.0 nM 6.12 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 harboring... 30852885
Plasmodium falciparum IC50 = 1321.0 nM 5.88 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
HepG2 IC50 = 49945.0 nM 4.3 Cytotoxicity against human HepG2 cells measured after 24 to 36 hrs by resazurin ... 30852885

Literature References

PubMed DOI Target Context # Activities
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium falciparum 9
30852885 10.1021/acs.jmedchem.8b01961 Unchecked 2
30852885 10.1021/acs.jmedchem.8b01961 ADMET 2
30852885 10.1021/acs.jmedchem.8b01961 HepG2 1
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine