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Compound Detail

CHEMBL602946

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CC1CCCCN1CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602946
Phase Preclinical
Structure Type MOL
InChI Key HUNTUYGOSLDWGM-UHFFFAOYSA-N
9
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
5.35
ALogP
5
HBA
1
HBD
49.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27FN4OS
MW 450.58
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.11

Activity Summary

IC50 12 meas. best 7.0
EC50 2 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 6.05 100.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.25 6.25 558.9 1
Plasmodium falciparum
CHEMBL364
 EC50 6.19 6.07 648.0 2
Leishmania infantum
CHEMBL612848
 IC50 5.97 5.97 1080.1 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.92 5.92 1189.2 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.42 5.42 3792.3 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.38 5.38 4144.7 1
Hexose transporter 1
CHEMBL4697
 IC50 5.17 5.17 6745.0 1
MRC5
CHEMBL614181
 IC50 4.99 4.99 10359.5 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 4.93 4.93 11682.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 190.0 nM 6.72 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 558.9 nM 6.25 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 648.0 nM 6.19 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Leishmania infantum IC50 = 1080.06 nM 5.97 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Plasmodium falciparum EC50 = 1130.0 nM 5.95 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Trypanosoma brucei rhodesiense IC50 = 1189.21 nM 5.92 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei brucei IC50 = 3792.31 nM 5.42 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 3900.0 nM 5.41 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 4144.74 nM 5.38 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Hexose transporter 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked IC50 = 8540.0 nM 5.07 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 10359.49 nM 4.99 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 11682.0 nM 4.93 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -

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/CHEMBL2028040 Plasmodium falciparum 3
- 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/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 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine