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Compound Detail

CHEMBL607308

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C=C(C)CCC(C)N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607308
Phase Preclinical
Structure Type MOL
InChI Key YOPKSOBTIYZVAH-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

411.6
MW (Da)
4.27
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H41N3O
MW 411.63
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.92

Activity Summary

IC50 10 meas. best 5.83
EC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.83 5.83 1462.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.76 5.76 1750.0 1
Unchecked
CHEMBL612545
 IC50 5.62 5.295 2400.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.11 5.11 7785.5 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.75 4.75 17665.4 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.74 4.74 18191.4 1
MRC5
CHEMBL614181
 IC50 4.72 4.72 19027.3 1
Toxoplasma gondii
CHEMBL612888
 IC50 4.57 4.57 27050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1462.0 nM 5.83 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 1750.0 nM 5.76 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 2400.0 nM 5.62 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 4370.0 nM 5.36 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 4890.0 nM 5.31 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 7785.47 nM 5.11 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 12900.0 nM 4.89 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 17665.43 nM 4.75 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma cruzi IC50 = 18191.41 nM 4.74 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
MRC5 IC50 = 19027.31 nM 4.72 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Toxoplasma gondii IC50 = 27050.0 nM 4.57 MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~... -

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/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Toxoplasma gondii 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine