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Compound Detail

CHEMBL3415883

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Cn1cc2c3cc(Br)ccc3nc-2c2cc(Cl)cc(F)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415883
Phase Preclinical
Structure Type MOL
InChI Key NEVGCZPZSNYRAI-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

363.6
MW (Da)
5.39
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.41
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 C16H9BrClFN2
MW 363.62
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.24

Activity Summary

IC50 7 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.12 5.9225 757.8 4
HepG2
CHEMBL395
 IC50 5.06 5.06 8760.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.94 4.595 11390.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 757.8 nM 6.12 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 25747499
Plasmodium falciparum IC50 = 1355.6 nM 5.87 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 25747499
Plasmodium falciparum IC50 = 1404.5 nM 5.85 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 1400.8 nM 5.85 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
HepG2 IC50 = 8760.0 nM 5.06 Cytotoxicity against human HepG2 cells by MTT assay 25747499
NON-PROTEIN TARGET IC50 = 11390.0 nM 4.94 Cytotoxicity against human HuCCa1 cells by MTT assay 25747499
NON-PROTEIN TARGET IC50 = 55660.0 nM 4.25 Cytotoxicity against human MOLT3 cells by XTT 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 MRC5 2
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 MOLT-3 1

Data from ChEMBL 36 via Core Engine