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

CHEMBL603619

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
NCCCCCCNc1nc2ccccc2c2[nH]c3ccccc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603619
Phase Preclinical
Structure Type MOL
InChI Key YEOWHNOFSNSXHU-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
4.80
ALogP
3
HBA
3
HBD
66.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4
MW 332.45
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.27

Activity Summary

IC50 12 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.82 7.43 15.0 2
HeLa
CHEMBL399
 IC50 7.14 7.14 72.0 1
A549
CHEMBL392
 IC50 7.08 6.525 84.0 2
MV4-11
CHEMBL613835
 IC50 6.15 6.15 710.0 1
HCT-116
CHEMBL394
 IC50 5.97 5.97 1080.0 1
BALB/3T3
CHEMBL613876
 IC50 5.97 5.97 1070.0 1
L6
CHEMBL614793
 IC50 5.93 5.93 1182.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.6 5.6 2510.0 1
PC-3
CHEMBL390
 IC50 5.59 5.59 2550.0 1
Unchecked
CHEMBL612545
 IC50 4.3 4.3 49600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antimalarial activity against erythrocytic stage of chloroquine-sensitive Plasmo... 24721829
HeLa IC50 = 72.0 nM 7.14 Antiproliferative activity against human HeLa cells by MTT assay 20171108
A549 IC50 = 84.0 nM 7.08 Antiproliferative activity against human A549 cells by MTT assay 20171108
Plasmodium falciparum IC50 = 90.2 nM 7.04 Antimalarial activity against erythrocytic stage of chloroquine/pyrimethamine-re... 24721829
MV4-11 IC50 = 710.0 nM 6.15 Cytotoxicity against human MV4-11 cells assessed as cell viability after 72 hrs ... 24686018
BALB/3T3 IC50 = 1070.0 nM 5.97 Cytotoxicity against mouse BALB/3T3 cells assessed as cell viability after 72 hr... 24686018
A549 IC50 = 1060.0 nM 5.97 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 24686018
HCT-116 IC50 = 1080.0 nM 5.97 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 24686018
L6 IC50 = 1182.1 nM 5.93 Cytotoxicity against rat L6 cells after 70 hrs by Alamar Blue assay 24721829
NON-PROTEIN TARGET IC50 = 2510.0 nM 5.6 Antiproliferative activity against human SKHep cells by MTT assay 20171108
PC-3 IC50 = 2550.0 nM 5.59 Antiproliferative activity against human PC3 cells by MTT assay 20171108
Unchecked IC50 = 49600.0 nM 4.3 Binding affinity to haematin assessed as inhibition of beta-haematin formation a... 24721829

Literature References

PubMed DOI Target Context # Activities
24721829 10.1016/j.bmc.2014.03.030 Unchecked 4
24721829 10.1016/j.bmc.2014.03.030 Plasmodium falciparum 2
20171108 10.1016/j.bmc.2010.01.033 HeLa 1
20171108 10.1016/j.bmc.2010.01.033 A549 1
20171108 10.1016/j.bmc.2010.01.033 NON-PROTEIN TARGET 1
20171108 10.1016/j.bmc.2010.01.033 PC-3 1
20171108 10.1016/j.bmc.2010.01.033 Detroit 551 1
24686018 10.1016/j.ejmech.2014.03.038 MV4-11 1
24686018 10.1016/j.ejmech.2014.03.038 BALB/3T3 1
24686018 10.1016/j.ejmech.2014.03.038 A549 1
24686018 10.1016/j.ejmech.2014.03.038 HCT-116 1
24721829 10.1016/j.bmc.2014.03.030 L6 1

Data from ChEMBL 36 via Core Engine