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Compound Detail

CHEMBL292009

BUPARVAQUONE
🧪 Phase II
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🧪 Phase II
CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL292009
Name BUPARVAQUONE
Phase Phase II
Structure Type MOL
InChI Key KLLIVCPQDTYMLC-HDJSIYSDSA-N

Known Names

Buparvacuona Buparvaquone Butalex BW-720C
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
4
Known Names

Molecular Properties

326.4
MW (Da)
5.12
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.82
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C21H26O3
MW 326.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.37

Activity Summary

IC50 11 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 7.0 7.0 100.0 2
Unchecked
CHEMBL612545
 IC50 6.88 6.2163 132.9 8
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 100.0 nM 7.0 Antiparasitic activity against Toxoplasma gondii 31585276
Toxoplasma gondii IC50 = 100.0 nM 7.0 Antiparasitic activity against Toxoplasma gondii infected in HFF cells assessed ... 34894691
Unchecked IC50 = 132.9 nM 6.88 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 204.7 nM 6.69 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 218.5 nM 6.66 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 226.8 nM 6.64 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 254.8 nM 6.59 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 1962.5 nM 5.71 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
Unchecked IC50 = 3390.6 nM 5.47 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 8200.0 nM 5.09 Inhibition of porcine heart malate dehydrogenase preincubated for 5 min followed... 34812616
M-phase inducer phosphatase 2 IC50 = 12000.0 nM 4.92 Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measur... 31563013

Literature References

PubMed DOI Target Context # Activities
14695832 10.1021/jm030868a No relevant target 5
14695832 10.1021/jm030868a Leishmania mexicana 4
14695832 10.1021/jm030868a Leishmania donovani 3
14695832 10.1021/jm030868a Leishmania aethiopica 3
14695832 10.1021/jm030868a Leishmania major 3
14695832 10.1021/jm030868a Leishmania panamensis 3
34812616 10.1021/acs.jmedchem.1c01547 Unchecked 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
14695832 10.1021/jm030868a Leishmania amazonensis 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1101/2020.04.21.054387 SARS-CoV-2 1
31563013 10.1016/j.ejmech.2019.111719 M-phase inducer phosphatase 2 1
31563013 10.1016/j.ejmech.2019.111719 Dual specificity mitogen-activated protein kinase kinase 7 1
31563013 10.1016/j.ejmech.2019.111719 M-phase inducer phosphatase 1 1
31563013 10.1016/j.ejmech.2019.111719 Neutrophil elastase 1
34894691 10.1021/acs.jmedchem.1c01569 ADMET 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1

Data from ChEMBL 36 via Core Engine