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Compound Detail

CHEMBL602552

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COc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602552
Phase Preclinical
Structure Type MOL
InChI Key DFAPSRVPHLAGPM-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.42
ALogP
6
HBA
0
HBD
79.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N4O2S
MW 400.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.32

Activity Summary

IC50 9 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.26 5.26 5500.0 2
Unchecked
CHEMBL612545
 IC50 5.17 4.95 6720.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.79 4.79 16100.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 5500.11 nM 5.26 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma cruzi IC50 = 5500.0 nM 5.26 Trypanocidal activity activity against Trypanosoma cruzi Tulahuen C4 assessed as... 31284086
Unchecked IC50 = 6720.0 nM 5.17 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 11870.0 nM 4.93 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 13700.0 nM 4.86 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 14560.0 nM 4.84 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 16119.7 nM 4.79 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 16100.0 nM 4.79 Trypanocidal activity activity against Trypanosoma brucei rhodesiense STI B900 a... 31284086
Trypanosoma brucei brucei IC50 = 32000.0 nM 4.5 Trypanocidal activity activity against Trypanosoma brucei brucei Squib 427 asses... 31284086

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
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 4
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 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
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 Plasmodium falciparum 1
31284086 10.1016/j.ejmech.2019.06.062 Trypanosoma brucei rhodesiense 1

Data from ChEMBL 36 via Core Engine