Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL589920

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCCCC3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL589920
Phase Preclinical
Structure Type MOL
InChI Key RNVMJWXSJBTWTP-UHFFFAOYSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
5.20
ALogP
5
HBA
0
HBD
55.3
PSA (Ų)
0.58
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 C22H25N3O2S
MW 395.53
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.12

Activity Summary

IC50 13 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.12 5.4275 76.0 4
Trypanosoma cruzi
CHEMBL368
 IC50 6.8 6.795 160.0 4
Plasmodium falciparum
CHEMBL364
 IC50 5.57 5.57 2701.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.0 5.0 9940.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.8 4.8 16000.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.72 4.72 19027.3 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.57 4.57 26990.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 76.0 nM 7.12 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 160.0 nM 6.8 Anti-parasitic activity against amastigote stage of Trypanosoma cruzi Tulahuen C... 30453246
Trypanosoma cruzi IC50 = 160.0 nM 6.8 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 intracellular a... 30033393
Trypanosoma cruzi IC50 = 160.0 nM 6.8 Trypanocidal activity against Trypanosoma cruzi Tulahuen CL2 strain amastigotes ... 32810750
Trypanosoma cruzi IC50 = 164.94 nM 6.78 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Plasmodium falciparum IC50 = 2701.0 nM 5.57 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 4770.0 nM 5.32 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 9940.0 nM 5.0 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Trypanosoma brucei rhodesiense IC50 = 16000.0 nM 4.8 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Leishmania infantum IC50 = 19027.31 nM 4.72 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Unchecked IC50 = 21610.0 nM 4.67 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 25000.0 nM 4.6 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 26990.62 nM 4.57 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -

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/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL3137361 Plasmodium falciparum 1
32810750 10.1016/j.ejmech.2020.112673 ADMET 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine