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Compound Detail

CHEMBL3233350

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NCCCCCNc1nc2ccccc2c2[nH]c3ccccc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233350
Phase Preclinical
Structure Type MOL
InChI Key LQTYMQYCYSYQGP-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.41
ALogP
3
HBA
3
HBD
66.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
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 -0.28

Activity Summary

IC50 8 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.9 7.75 12.6 2
MV4-11
CHEMBL613835
 IC50 6.21 6.21 610.0 1
L6
CHEMBL614793
 IC50 6.09 6.09 816.5 1
BALB/3T3
CHEMBL613876
 IC50 6.0 6.0 1010.0 1
A549
CHEMBL392
 IC50 5.98 5.98 1050.0 1
HCT-116
CHEMBL394
 IC50 5.97 5.97 1060.0 1
Unchecked
CHEMBL612545
 IC50 4.09 4.09 81000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 12.6 nM 7.9 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 = 610.0 nM 6.21 Cytotoxicity against human MV4-11 cells assessed as cell viability after 72 hrs ... 24686018
L6 IC50 = 816.5 nM 6.09 Cytotoxicity against rat L6 cells after 70 hrs by Alamar Blue assay 24721829
BALB/3T3 IC50 = 1010.0 nM 6.0 Cytotoxicity against mouse BALB/3T3 cells assessed as cell viability after 72 hr... 24686018
A549 IC50 = 1050.0 nM 5.98 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 24686018
HCT-116 IC50 = 1060.0 nM 5.97 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 24686018
Unchecked IC50 = 81000.0 nM 4.09 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
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