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

CHEMBL601806

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
COc1cc(OC)cc(N2C(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccc3S2(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL601806
Phase Preclinical
Structure Type MOL
InChI Key RABBDXVGZMQIBS-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
5.34
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N2O5S
MW 480.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.21

Activity Summary

IC50 8 meas. best 6.72
EC50 3 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.72 5.68 190.0 4
Plasmodium falciparum
CHEMBL364
 EC50 5.84 5.49 1430.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.39 5.39 4057.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.06 5.06 8640.5 1
Leishmania infantum
CHEMBL612848
 IC50 4.79 4.79 16227.9 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.73 4.73 18440.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 190.0 nM 6.72 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 1000.0 nM 6.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 1430.0 nM 5.84 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 3750.0 nM 5.43 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Trypanosoma brucei rhodesiense IC50 = 4056.99 nM 5.39 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Plasmodium falciparum EC50 = 6300.0 nM 5.2 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked IC50 = 7540.0 nM 5.12 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 8640.48 nM 5.06 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 13260.0 nM 4.88 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 16227.94 nM 4.79 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma brucei brucei IC50 = 18440.67 nM 4.73 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/CHEMBL2094260 Mycobacterium tuberculosis 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine