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Compound Detail

CHEMBL601325

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OC1CCCCC1C1(NC(=S)Nc2ccccc2)CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL601325
Phase Preclinical
Structure Type MOL
InChI Key PTBLMHUNNYYRFT-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

332.5
MW (Da)
4.23
ALogP
2
HBA
3
HBD
44.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28N2OS
MW 332.51
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.07

Activity Summary

IC50 12 meas. best 6.42
EC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.82 6.75 152.6 2
Plasmodium falciparum
CHEMBL364
 IC50 6.42 6.315 383.9 2
Unchecked
CHEMBL612545
 IC50 6.03 5.556 930.0 5
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.38 5.38 4117.2 1
Leishmania infantum
CHEMBL612848
 IC50 5.36 5.36 4320.2 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.91 4.91 12199.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.91 4.91 12368.3 1
Plasmodium berghei
CHEMBL612653
 IC50 4.79 4.79 16377.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 152.6 nM 6.82 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 210.8 nM 6.68 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 383.9 nM 6.42 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Plasmodium falciparum IC50 = 614.1 nM 6.21 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Unchecked IC50 = 930.0 nM 6.03 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 1410.0 nM 5.85 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 1737.8 nM 5.76 MMV: Gametocytes from P. falciparum reporter strain NF54-deltaPf47-5'hsp70-GFP::... -
Trypanosoma brucei rhodesiense IC50 = 4117.21 nM 5.38 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Leishmania infantum IC50 = 4320.24 nM 5.36 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Unchecked IC50 = 5090.0 nM 5.29 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 12199.04 nM 4.91 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei brucei IC50 = 12368.27 nM 4.91 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 14090.0 nM 4.85 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium berghei IC50 = 16377.0 nM 4.79 MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before... -

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/CHEMBL3301451 Plasmodium falciparum 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
- 10.6019/CHEMBL3301451 Plasmodium berghei 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
18579783 10.1073/pnas.0802982105 Unchecked 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL2028040 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine