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Compound Detail

CHEMBL2403407

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CC(=O)Oc1ccc(C(=O)C2=C(O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403407
Phase Preclinical
Structure Type MOL
InChI Key JSPAUEJYLDDDFR-AOTOHQJUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

686.9
MW (Da)
9.50
ALogP
8
HBA
1
HBD
124.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H54O8
MW 686.89
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 1.95

Activity Summary

IC50 3 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.53 5.53 2950.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.44 5.44 3630.0 1
Vero
CHEMBL391
 IC50 5.42 5.42 3770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 2950.0 nM 5.53 Antitrypanosomal activity against bloodstream stage of Trypanosoma brucei brucei... 23727538
Plasmodium falciparum IC50 = 3630.0 nM 5.44 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1... 23727538
Vero IC50 = 3770.0 nM 5.42 Cytotoxicity against african green monkey Vero cells assessed as growth inhibiti... 23727538

Literature References

PubMed DOI Target Context # Activities
23727538 10.1016/j.ejmech.2013.04.066 Trypanosoma brucei brucei 4
23727538 10.1016/j.ejmech.2013.04.066 Plasmodium falciparum 4
22401914 10.1016/j.bmc.2012.02.023 Staphylococcus aureus 3
22401914 10.1016/j.bmc.2012.02.023 Nakaseomyces glabratus 2
23727538 10.1016/j.ejmech.2013.04.066 NON-PROTEIN TARGET 2
22401914 10.1016/j.bmc.2012.02.023 Nannizzia gypsea 2
22401914 10.1016/j.bmc.2012.02.023 Cryptococcus neoformans 2
22401914 10.1016/j.bmc.2012.02.023 Candida tropicalis 2
22401914 10.1016/j.bmc.2012.02.023 Candida parapsilosis 2
22401914 10.1016/j.bmc.2012.02.023 Pichia kudriavzevii 2
22401914 10.1016/j.bmc.2012.02.023 Candida albicans 2
22401914 10.1016/j.bmc.2012.02.023 Proteus mirabilis 2
22401914 10.1016/j.bmc.2012.02.023 Escherichia coli 2
22401914 10.1016/j.bmc.2012.02.023 Salmonella typhimurium 2
22401914 10.1016/j.bmc.2012.02.023 Pseudomonas aeruginosa 2
22401914 10.1016/j.bmc.2012.02.023 Bacillus cereus 2
22401914 10.1016/j.bmc.2012.02.023 Staphylococcus epidermidis 2
22401914 10.1016/j.bmc.2012.02.023 Trichophyton tonsurans 1
22401914 10.1016/j.bmc.2012.02.023 PBMC 1
23727538 10.1016/j.ejmech.2013.04.066 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine