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Compound Detail

CHEMBL3415870

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Cn1cc2c3cc(Cl)ccc3nc-2c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415870
Phase Preclinical
Structure Type MOL
InChI Key JGJTZMGGUFDGSF-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

301.2
MW (Da)
5.14
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.44
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 C16H10Cl2N2
MW 301.18
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.91

Activity Summary

IC50 9 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.89 6.775 129.7 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.03 5.455 930.0 2
HepG2
CHEMBL395
 IC50 5.1 5.1 7900.0 1
MRC5
CHEMBL614181
 IC50 4.6 4.6 25169.0 1
A549
CHEMBL392
 IC50 4.52 4.52 30250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 129.7 nM 6.89 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 155.8 nM 6.81 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 172.2 nM 6.76 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 25747499
Plasmodium falciparum IC50 = 228.5 nM 6.64 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 25747499
NON-PROTEIN TARGET IC50 = 930.0 nM 6.03 Cytotoxicity against human MOLT3 cells by XTT assay 25747499
HepG2 IC50 = 7900.0 nM 5.1 Cytotoxicity against human HepG2 cells by MTT assay 25747499
NON-PROTEIN TARGET IC50 = 13250.0 nM 4.88 Cytotoxicity against human HuCCa1 cells by MTT assay 25747499
MRC5 IC50 = 25169.0 nM 4.6 Cytotoxicity against human MRC5 cells by MTT assay 25747499
A549 IC50 = 30250.0 nM 4.52 Cytotoxicity against human A549 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