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Compound Detail

CHEMBL3415873

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Cn1cc2c3ccc4ccccc4c3nc-2c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415873
Phase Preclinical
Structure Type MOL
InChI Key YPZDVSOOXADXHV-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

316.8
MW (Da)
5.64
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13ClN2
MW 316.79
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.73

Activity Summary

IC50 9 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.9 6.84 126.3 4
HepG2
CHEMBL395
 IC50 6.12 6.12 760.0 1
A549
CHEMBL392
 IC50 5.92 5.92 1200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.81 5.81 1550.0 2
MRC5
CHEMBL614181
 IC50 5.58 5.58 2620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 126.3 nM 6.9 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 136.3 nM 6.87 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 25747499
Plasmodium falciparum IC50 = 133.6 nM 6.87 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 190.3 nM 6.72 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 25747499
HepG2 IC50 = 760.0 nM 6.12 Cytotoxicity against human HepG2 cells by MTT assay 25747499
A549 IC50 = 1200.0 nM 5.92 Cytotoxicity against human A549 cells by MTT assay 25747499
NON-PROTEIN TARGET IC50 = 1550.0 nM 5.81 Cytotoxicity against human HuCCa1 cells by MTT assay 25747499
NON-PROTEIN TARGET IC50 = 1550.0 nM 5.81 Cytotoxicity against human MOLT3 cells by XTT assay 25747499
MRC5 IC50 = 2620.0 nM 5.58 Cytotoxicity against human MRC5 cells by MTT assay 25747499

Literature References

PubMed DOI Target Context # Activities
25747499 10.1016/j.ejmech.2015.02.047 Unchecked 5
25747499 10.1016/j.ejmech.2015.02.047 Plasmodium falciparum 4
25747499 10.1016/j.ejmech.2015.02.047 HepG2 2
25747499 10.1016/j.ejmech.2015.02.047 NON-PROTEIN TARGET 2
25747499 10.1016/j.ejmech.2015.02.047 A549 2
25747499 10.1016/j.ejmech.2015.02.047 MRC5 1
25747499 10.1016/j.ejmech.2015.02.047 MOLT-3 1

Data from ChEMBL 36 via Core Engine