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Compound Detail

CHEMBL3415876

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Cc1cccc2c3nc4ccccc4c-3cn(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415876
Phase Preclinical
Structure Type MOL
InChI Key RNRABDFXKVOIPF-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
4.14
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 C17H14N2
MW 246.31
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.66

Activity Summary

IC50 9 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.8 5.79 1569.4 4
HepG2
CHEMBL395
 IC50 5.58 5.58 2600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.54 5.16 2920.0 2
A549
CHEMBL392
 IC50 4.95 4.95 11120.0 1
MRC5
CHEMBL614181
 IC50 4.4 4.4 39544.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1569.4 nM 5.8 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 25747499
Plasmodium falciparum IC50 = 1569.4 nM 5.8 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 1569.4 nM 5.8 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 1738.5 nM 5.76 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 25747499
HepG2 IC50 = 2600.0 nM 5.58 Cytotoxicity against human HepG2 cells by MTT assay 25747499
NON-PROTEIN TARGET IC50 = 2920.0 nM 5.54 Cytotoxicity against human MOLT3 cells by XTT assay 25747499
A549 IC50 = 11120.0 nM 4.95 Cytotoxicity against human A549 cells by MTT assay 25747499
NON-PROTEIN TARGET IC50 = 16560.0 nM 4.78 Cytotoxicity against human HuCCa1 cells by MTT assay 25747499
MRC5 IC50 = 39544.0 nM 4.4 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