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Compound Detail

CHEMBL529874

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Cc1ccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL529874
Phase Preclinical
Structure Type MOL
InChI Key AMDACVCCXDZOTC-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
4.70
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.39
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 C21H16O4
MW 332.36
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.31

Activity Summary

IC50 8 meas. best 7.27
EC50 2 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.27 6.665 54.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.04 6.01 906.0 2
MRC5
CHEMBL614181
 IC50 4.67 4.67 21220.8 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.5 4.5 32000.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.5 4.5 32000.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 54.0 nM 7.27 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 65.0 nM 7.19 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 70.0 nM 7.16 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 906.0 nM 6.04 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 1040.0 nM 5.98 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Unchecked IC50 = 9180.0 nM 5.04 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 21220.8 nM 4.67 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Trypanosoma cruzi IC50 = 32000.0 nM 4.5 Trypanocidal activity activity against Trypanosoma cruzi Tulahuen C4 assessed as... 31284086
Trypanosoma brucei brucei IC50 = 32000.0 nM 4.5 Trypanocidal activity activity against Trypanosoma brucei brucei Squib 427 asses... 31284086
Trypanosoma brucei rhodesiense IC50 = 32000.0 nM 4.5 Trypanocidal activity activity against Trypanosoma brucei rhodesiense STI B900 a... 31284086

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
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 4
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 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
31284086 10.1016/j.ejmech.2019.06.062 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine