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Compound Detail

CHEMBL597419

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CN(C)CCCNc1nc2ccccc2c2[nH]c3ccccc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL597419
Phase Preclinical
Structure Type MOL
InChI Key YDDJZBOVSWPZMR-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.23
ALogP
3
HBA
2
HBD
44.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4
MW 318.42
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.71

Activity Summary

IC50 13 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.03 7.815 9.4 2
MV4-11
CHEMBL613835
 IC50 6.39 6.39 410.0 1
A549
CHEMBL392
 IC50 6.3 6.18 500.0 2
HCT-116
CHEMBL394
 IC50 6.26 6.26 550.0 1
L6
CHEMBL614793
 IC50 6.22 6.22 606.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.1 6.1 790.0 1
HeLa
CHEMBL399
 IC50 6.07 6.07 850.0 1
BALB/3T3
CHEMBL613876
 IC50 5.93 5.93 1180.0 1
Detroit 551
CHEMBL614284
 IC50 5.66 5.66 2180.0 1
PC-3
CHEMBL390
 IC50 5.44 5.44 3650.0 1
Unchecked
CHEMBL612545
 IC50 4.08 4.08 83600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 9.4 nM 8.03 Antimalarial activity against erythrocytic stage of chloroquine-sensitive Plasmo... 24721829
Plasmodium falciparum IC50 = 25.1 nM 7.6 Antimalarial activity against erythrocytic stage of chloroquine/pyrimethamine-re... 24721829
MV4-11 IC50 = 410.0 nM 6.39 Cytotoxicity against human MV4-11 cells assessed as cell viability after 72 hrs ... 24686018
A549 IC50 = 500.0 nM 6.3 Antiproliferative activity against human A549 cells by MTT assay 20171108
HCT-116 IC50 = 550.0 nM 6.26 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 24686018
L6 IC50 = 606.1 nM 6.22 Cytotoxicity against rat L6 cells after 70 hrs by Alamar Blue assay 24721829
NON-PROTEIN TARGET IC50 = 790.0 nM 6.1 Antiproliferative activity against human SKHep cells by MTT assay 20171108
HeLa IC50 = 850.0 nM 6.07 Antiproliferative activity against human HeLa cells by MTT assay 20171108
A549 IC50 = 870.0 nM 6.06 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 24686018
BALB/3T3 IC50 = 1180.0 nM 5.93 Cytotoxicity against mouse BALB/3T3 cells assessed as cell viability after 72 hr... 24686018
Detroit 551 IC50 = 2180.0 nM 5.66 Antiproliferative activity against human Detroit 551 cells by MTT assay 20171108
PC-3 IC50 = 3650.0 nM 5.44 Antiproliferative activity against human PC3 cells by MTT assay 20171108
Unchecked IC50 = 83600.0 nM 4.08 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
24686018 10.1016/j.ejmech.2014.03.038 Unchecked 1
24721829 10.1016/j.bmc.2014.03.030 L6 1

Data from ChEMBL 36 via Core Engine