Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3415879

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1cc2c3cc(Br)ccc3nc-2c2ccc(F)c(F)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415879
Phase Preclinical
Structure Type MOL
InChI Key ALKBHCINPFRFOE-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

347.2
MW (Da)
4.87
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.44
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 C16H9BrF2N2
MW 347.16
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.08

Activity Summary

IC50 6 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.54 5.8067 290.2 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.76 4.565 17350.0 2
A549
CHEMBL392
 IC50 4.6 4.6 24960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 290.2 nM 6.54 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 25747499
Plasmodium falciparum IC50 = 1353.0 nM 5.87 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 25747499
Plasmodium falciparum IC50 = 9865.0 nM 5.01 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
NON-PROTEIN TARGET IC50 = 17350.0 nM 4.76 Cytotoxicity against human MOLT3 cells by XTT assay 25747499
A549 IC50 = 24960.0 nM 4.6 Cytotoxicity against human A549 cells by MTT assay 25747499
NON-PROTEIN TARGET IC50 = 42690.0 nM 4.37 Cytotoxicity against human HuCCa1 cells by MTT assay 25747499

Literature References

PubMed DOI Target Context # Activities
25747499 10.1016/j.ejmech.2015.02.047 Plasmodium falciparum 4
25747499 10.1016/j.ejmech.2015.02.047 Unchecked 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