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Compound Detail

CHEMBL3415880

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Cn1cc2c3cc(Br)ccc3nc-2c2cc(C(F)(F)F)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415880
Phase Preclinical
Structure Type MOL
InChI Key OQOPKQRQOMQSPB-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

379.2
MW (Da)
5.61
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.39
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 C17H10BrF3N2
MW 379.18
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.12

Activity Summary

IC50 8 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.24 6.01 579.3 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.13 4.795 7440.0 2
HepG2
CHEMBL395
 IC50 4.12 4.12 75610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 579.3 nM 6.24 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 25747499
Plasmodium falciparum IC50 = 929.2 nM 6.03 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 1223.7 nM 5.91 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 1368.1 nM 5.86 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 25747499
NON-PROTEIN TARGET IC50 = 7440.0 nM 5.13 Cytotoxicity against human HuCCa1 cells by MTT assay 25747499
NON-PROTEIN TARGET IC50 = 34960.0 nM 4.46 Cytotoxicity against human MOLT3 cells by XTT assay 25747499
HepG2 IC50 = 75610.0 nM 4.12 Cytotoxicity against human HepG2 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 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