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Compound Detail

CHEMBL535079

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CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL535079
Phase Preclinical
Structure Type MOL
InChI Key NJNKZMOPGWSRLN-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.88
ALogP
6
HBA
2
HBD
78.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O4S
MW 426.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.15

Activity Summary

EC50 5 meas. best 8.07
IC50 3 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.07 7.168 8.4 5
Plasmodium falciparum
CHEMBL364
 IC50 6.9 6.9 127.2 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 4.96 4.96 10953.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.79 4.79 16227.9 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 8.44 nM 8.07 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 27.0 nM 7.57 Antimalarial activity against Plasmodium falciparum 3D7 assessed as reduction in... 32738996
Plasmodium falciparum EC50 = 114.0 nM 6.94 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum IC50 = 127.2 nM 6.9 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 205.0 nM 6.69 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 267.4 nM 6.57 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 10953.0 nM 4.96 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Leishmania infantum IC50 = 16227.94 nM 4.79 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) 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/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3301550 Plasmodium falciparum 2
- 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
32738996 10.1016/j.bmcl.2020.127348 ADMET 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine