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Compound Detail

CHEMBL1616787

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N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1616787
Phase Preclinical
Structure Type MOL
InChI Key GXFUZNHIKQMEJC-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
4.60
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.58
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 C22H24Cl2N4O
MW 431.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.36

Activity Summary

IC50 9 meas. best 7.18
EC50 1 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.18 6.13 66.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.96 5.96 1104.1 1
Plasmodium falciparum
CHEMBL364
 EC50 5.91 5.91 1240.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.4 5.4 4000.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.39 5.39 4057.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.35 5.35 4483.3 1
MRC5
CHEMBL614181
 IC50 4.97 4.97 10649.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 66.0 nM 7.18 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 77.0 nM 7.11 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 1104.09 nM 5.96 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Plasmodium falciparum EC50 = 1240.0 nM 5.91 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 3730.0 nM 5.43 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 4000.0 nM 5.4 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Leishmania infantum IC50 = 4056.99 nM 5.39 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma cruzi IC50 = 4483.29 nM 5.35 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
MRC5 IC50 = 10649.39 nM 4.97 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Unchecked IC50 = 15860.0 nM 4.8 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL3301448 Toxoplasma gondii 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL2028040 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine