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Compound Detail

CHEMBL530438

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CCCCCCc1cc2cc(-c3csc(C=Cc4ccccc4)n3)c(=O)oc2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL530438
Phase Preclinical
Structure Type MOL
InChI Key HGBMOUZLBAYJRN-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
6.92
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25NO3S
MW 431.56
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.05

Activity Summary

IC50 7 meas. best 5.23
EC50 2 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.84 6.625 143.0 2
Unchecked
CHEMBL612545
 IC50 5.23 4.9975 5920.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.05 5.05 8865.2 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.87 4.87 13615.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.72 4.72 19104.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 143.0 nM 6.84 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum EC50 = 387.0 nM 6.41 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 5920.0 nM 5.23 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 6860.0 nM 5.16 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 8865.17 nM 5.05 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 10000.0 nM 5.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 13614.98 nM 4.87 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma cruzi IC50 = 19104.15 nM 4.72 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 25000.0 nM 4.6 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
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 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/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine