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Compound Detail

CHEMBL4544761

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CCN(CC)CCOc1ccc2[nH]c3cc(Cl)ccc3c(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4544761
Phase Preclinical
Structure Type MOL
InChI Key NDESJFCTZMZGTP-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

344.8
MW (Da)
4.06
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN2O2
MW 344.84
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.98

Activity Summary

IC50 10 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.09 6.7488 81.0 8
Plasmodium berghei
CHEMBL612653
 IC50 6.1 6.1 793.0 1
HepG2
CHEMBL395
 IC50 4.52 4.52 29970.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens
T1/2 0.5667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 81.0 nM 7.09 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 97.0 nM 7.01 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885
Plasmodium falciparum IC50 = 110.0 nM 6.96 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium falciparum IC50 = 132.0 nM 6.88 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 262.0 nM 6.58 Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... 30852885
Plasmodium falciparum IC50 = 284.0 nM 6.55 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 harboring... 30852885
Plasmodium falciparum IC50 = 340.0 nM 6.47 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
Plasmodium falciparum IC50 = 355.0 nM 6.45 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
Plasmodium berghei IC50 = 793.0 nM 6.1 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 30852885
HepG2 IC50 = 29970.0 nM 4.52 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