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Compound Detail

CHEMBL4457910

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CCCN(CCC)CCOc1ccc2c(=O)c3c(Cl)c(Cl)ccc3[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457910
Phase Preclinical
Structure Type MOL
InChI Key SQSTZEVRCDXGBE-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
18
PK Parameters
7
Publications
0
Known Names

Molecular Properties

407.3
MW (Da)
5.49
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24Cl2N2O2
MW 407.34
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.74

Activity Summary

IC50 9 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.3 8.2157 0.1 7
Plasmodium berghei
CHEMBL612653
 IC50 8.96 8.96 1.1 1
HepG2
CHEMBL395
 IC50 4.38 4.38 41600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3841.0 ng.hr.mL-1 Mus musculus
AUC 4516.0 ng.hr.mL-1 Mus musculus
AUC 546818.0 ng.hr.mL-1 Mus musculus
AUC 546889.0 ng.hr.mL-1 Mus musculus
CL 295.23 mL.min-1.kg-1 Mus musculus
CL 2.45 mL.min-1.kg-1 Mus musculus
Cmax 1549.07 nM Mus musculus
Cmax 103942.65 nM Mus musculus
MRT 4.69 hr Mus musculus
MRT 6.07 hr Mus musculus
T1/2 0.1833 hr Homo sapiens
T1/2 0.2833 hr Mus musculus
T1/2 2.29 hr Mus musculus
T1/2 1.84 hr Mus musculus
Tmax 5.5 hr Mus musculus
Tmax 7.0 hr Mus musculus
Vd 58.68 L.kg-1 Mus musculus
Vd 0.392 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.05 nM 10.3 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 0.17 nM 9.77 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium falciparum IC50 = 0.3 nM 9.52 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium berghei IC50 = 1.1 nM 8.96 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 30852885
Plasmodium falciparum IC50 = 50.0 nM 7.3 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
Plasmodium falciparum IC50 = 79.0 nM 7.1 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 harboring... 30852885
Plasmodium falciparum IC50 = 142.0 nM 6.85 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885
Plasmodium falciparum IC50 = 216.0 nM 6.67 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
HepG2 IC50 = 41600.0 nM 4.38 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 ADMET 24
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium falciparum 9
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium berghei 3
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium yoelii 3
30852885 10.1021/acs.jmedchem.8b01961 Unchecked 2
30852885 10.1021/acs.jmedchem.8b01961 HepG2 1
30852885 10.1021/acs.jmedchem.8b01961 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine