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Compound Detail

CHEMBL582486

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O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc3nncn3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL582486
Phase Preclinical
Structure Type MOL
InChI Key ZDXWENNHTOBFEW-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

357.8
MW (Da)
2.13
ALogP
6
HBA
1
HBD
78.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClN7O
MW 357.81
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.91

Activity Summary

EC50 5 meas. best 5.86
IC50 5 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.3925 1000.0 4
Plasmodium falciparum
CHEMBL364
 IC50 5.98 5.98 1039.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.86 5.775 1376.0 2
Cryptosporidium parvum
CHEMBL612855
 EC50 5.68 5.68 2100.0 2
Cryptosporidium hominis
CHEMBL613353
 EC50 5.22 5.22 6000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Homo sapiens
T1/2 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 1020.0 nM 5.99 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 1039.0 nM 5.98 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 1376.0 nM 5.86 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 2063.0 nM 5.69 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Cryptosporidium parvum EC50 = 2100.0 nM 5.68 Anti-cryptosporidial activity against Cryptosporidium parvum infected in HCT-8 c... 34342443
Cryptosporidium parvum EC50 = 2100.0 nM 5.68 Antiparasitic activity against Cryptosporidium parvum assessed as reduction in p... 37148788
Cryptosporidium hominis EC50 = 6000.0 nM 5.22 Anti-cryptosporidial activity against Cryptosporidium hominis infected in HCT-8 ... 34342443
Unchecked IC50 = 16290.0 nM 4.79 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 16290.0 nM 4.79 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301486 Unchecked 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3301464 Unchecked 4
34342443 10.1021/acs.jmedchem.1c01136 Voltage-gated inwardly rectifying potassium channel KCNH2 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
34342443 10.1021/acs.jmedchem.1c01136 ADMET 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
37148788 10.1016/j.bmc.2023.117295 Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine