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Compound Detail

CHEMBL4472705

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CCCN(CCC)CCOc1ccc2c(=O)c3c(Cl)cc(OC)cc3[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472705
Phase Preclinical
Structure Type MOL
InChI Key YDDJESGDAOORQG-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

402.9
MW (Da)
4.84
ALogP
4
HBA
1
HBD
54.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClN2O3
MW 402.92
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.59

Activity Summary

IC50 5 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.19 8.2175 0.7 4
Plasmodium berghei
CHEMBL612653
 IC50 8.54 8.54 2.9 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1167 hr Homo sapiens
T1/2 0.1667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.65 nM 9.19 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium berghei IC50 = 2.9 nM 8.54 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 30852885
Plasmodium falciparum IC50 = 4.2 nM 8.38 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 6.2 nM 8.21 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 81.0 nM 7.09 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885

Literature References

PubMed DOI Target Context # Activities
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium falciparum 4
30852885 10.1021/acs.jmedchem.8b01961 ADMET 2
30852885 10.1021/acs.jmedchem.8b01961 HepG2 1
30852885 10.1021/acs.jmedchem.8b01961 Unchecked 1
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine