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Compound Detail

CHEMBL599886

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Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599886
Phase Preclinical
Structure Type MOL
InChI Key UEYKQFKCXMRWNW-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
4.39
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H14O4
MW 318.33
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.21

Activity Summary

IC50 7 meas. best 5.35
EC50 3 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.41 6.3133 392.0 3
Influenza A virus
CHEMBL613740
 IC50 5.35 5.35 4510.0 1
Unchecked
CHEMBL612545
 IC50 5.25 5.025 5690.0 4
MRC5
CHEMBL614181
 IC50 5.2 5.2 6349.6 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.68 4.68 20825.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 392.0 nM 6.41 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 441.0 nM 6.36 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 683.0 nM 6.17 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Influenza A virus IC50 = 4510.0 nM 5.35 Antiviral activity against human influenza A virus A/WSN/33 (H1N1) in MDCK cells... 20092255
Unchecked IC50 = 5690.0 nM 5.25 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 6349.6 nM 5.2 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Unchecked IC50 = 10090.0 nM 5.0 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 = 12070.0 nM 4.92 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 20825.53 nM 4.68 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301486 Unchecked 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
20092255 10.1021/jm901570x MDCK 1

Data from ChEMBL 36 via Core Engine