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Compound Detail

CHEMBL3233369

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Cn1c2ccccc2c2c(NCCCN)nc3ccccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233369
Phase Preclinical
Structure Type MOL
InChI Key KQQYDUUIPHLQRA-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.64
ALogP
4
HBA
2
HBD
55.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N4
MW 304.40
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.63

Activity Summary

IC50 8 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.22 7.22 60.0 1
Plasmodium falciparum
CHEMBL364
 IC50 7.14 7.105 72.3 2
MV4-11
CHEMBL613835
 IC50 6.96 6.96 110.0 1
A549
CHEMBL392
 IC50 6.75 6.75 180.0 1
L6
CHEMBL614793
 IC50 6.55 6.55 279.2 1
BALB/3T3
CHEMBL613876
 IC50 6.02 6.02 950.0 1
Unchecked
CHEMBL612545
 IC50 4.62 4.62 24200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 60.0 nM 7.22 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 24686018
Plasmodium falciparum IC50 = 72.3 nM 7.14 Antimalarial activity against erythrocytic stage of chloroquine-sensitive Plasmo... 24721829
Plasmodium falciparum IC50 = 85.4 nM 7.07 Antimalarial activity against erythrocytic stage of chloroquine/pyrimethamine-re... 24721829
MV4-11 IC50 = 110.0 nM 6.96 Cytotoxicity against human MV4-11 cells assessed as cell viability after 72 hrs ... 24686018
A549 IC50 = 180.0 nM 6.75 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 24686018
L6 IC50 = 279.2 nM 6.55 Cytotoxicity against rat L6 cells after 70 hrs by Alamar Blue assay 24721829
BALB/3T3 IC50 = 950.0 nM 6.02 Cytotoxicity against mouse BALB/3T3 cells assessed as cell viability after 72 hr... 24686018
Unchecked IC50 = 24200.0 nM 4.62 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