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Compound Detail

CHEMBL3415877

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Cn1cc2c3cc(Br)ccc3nc-2c2cccc(F)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415877
Phase Preclinical
Structure Type MOL
InChI Key JZZIJJPUGZKIHI-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

329.2
MW (Da)
4.73
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10BrFN2
MW 329.17
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.11

Activity Summary

IC50 9 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.75 6.63 178.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.96 5.655 1090.0 2
HepG2
CHEMBL395
 IC50 5.49 5.49 3220.0 1
A549
CHEMBL392
 IC50 5.21 5.21 6170.0 1
MRC5
CHEMBL614181
 IC50 4.82 4.82 15327.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 178.0 nM 6.75 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 25747499
Plasmodium falciparum IC50 = 235.2 nM 6.63 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 243.1 nM 6.61 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 295.9 nM 6.53 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 25747499
NON-PROTEIN TARGET IC50 = 1090.0 nM 5.96 Cytotoxicity against human MOLT3 cells by XTT assay 25747499
HepG2 IC50 = 3220.0 nM 5.49 Cytotoxicity against human HepG2 cells by MTT assay 25747499
NON-PROTEIN TARGET IC50 = 4480.0 nM 5.35 Cytotoxicity against human HuCCa1 cells by MTT assay 25747499
A549 IC50 = 6170.0 nM 5.21 Cytotoxicity against human A549 cells by MTT assay 25747499
MRC5 IC50 = 15327.0 nM 4.82 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