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Compound Detail

CHEMBL1824449

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CCCCNc1nc(NCCCC)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1824449
Phase Preclinical
Structure Type MOL
InChI Key JQAKPEDYYWXAHJ-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
4.05
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N4
MW 272.40
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.21

Activity Summary

IC50 5 meas. best 6.92
EC50 3 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.92 6.92 121.0 1
MDA-MB-231
CHEMBL400
 IC50 5.96 5.96 1090.0 1
Leishmania donovani
CHEMBL367
 EC50 5.75 5.75 1800.0 1
Leishmania amazonensis
CHEMBL612877
 EC50 5.68 5.68 2100.0 1
L6
CHEMBL614793
 IC50 5.52 5.52 3010.0 1
ADMET
CHEMBL612558
 EC50 5.27 5.27 5400.0 1
HT-29
CHEMBL384
 IC50 5.16 5.16 6960.0 1
T-24
CHEMBL614774
 IC50 4.71 4.71 19320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 121.0 nM 6.92 Antimalarial activity against Plasmodium falciparum NF54 assessed as inhibition ... 33524940
MDA-MB-231 IC50 = 1090.0 nM 5.96 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by neutral red dye assa... 21700369
Leishmania donovani EC50 = 1800.0 nM 5.75 Antileishmanial activity against intracellular amastigote stage of Leishmania do... 24874647
Leishmania amazonensis EC50 = 2100.0 nM 5.68 Antileishmanial activity against intracellular amastigote stage of Leishmania am... 24874647
L6 IC50 = 3010.0 nM 5.52 Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba... 33524940
ADMET EC50 = 5400.0 nM 5.27 Cytotoxicity against mouse J774A1 cells after 72 hrs by MTT assay 24874647
HT-29 IC50 = 6960.0 nM 5.16 Cytotoxicity against human HT-29 cells after 72 hrs by neutral red dye assay 21700369
T-24 IC50 = 19320.0 nM 4.71 Cytotoxicity against human T24 cells after 72 hrs by neutral red dye assay 21700369

Literature References

PubMed DOI Target Context # Activities
24874647 10.1021/jm5000408 No relevant target 6
21700369 10.1016/j.ejmech.2011.05.060 HT-29 4
21700369 10.1016/j.ejmech.2011.05.060 T-24 4
24625106 10.1021/jm500039e Staphylococcus aureus 4
21700369 10.1016/j.ejmech.2011.05.060 MDA-MB-231 3
24625106 10.1021/jm500039e A549 3
21700369 10.1016/j.ejmech.2011.05.060 ADMET 2
24874647 10.1021/jm5000408 Leishmania donovani 1
24874647 10.1021/jm5000408 Leishmania amazonensis 1
24874647 10.1021/jm5000408 ADMET 1
24874647 10.1021/jm5000408 Unchecked 1
33524940 10.1016/j.bmc.2021.116018 Plasmodium falciparum 1
33524940 10.1016/j.bmc.2021.116018 L6 1
33524940 10.1016/j.bmc.2021.116018 Unchecked 1

Data from ChEMBL 36 via Core Engine