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Compound Detail

CHEMBL480874

CACOSPONGIONOLIDE E
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CC1=CCC[C@@H]2[C@@](C)(CCC3=CC[C@H](C4=CC(=O)O[C@H]4O)OC3)[C@@H](C)CC[C@@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL480874
Name CACOSPONGIONOLIDE E
Phase Preclinical
Structure Type MOL
InChI Key WBDQPITVPUAHAN-DRCQBYJMSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

400.6
MW (Da)
5.08
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H36O4
MW 400.56
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 3.61

Activity Summary

IC50 8 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 5.85 4.93 1400.0 2
Phospholipase A2
CHEMBL4807
 IC50 5.55 4.785 2800.0 2
Unchecked
CHEMBL612545
 IC50 5.28 5.28 5300.0 1
Phospholipase A2, membrane associated
CHEMBL3686
 IC50 5.11 4.65 7800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2, membrane associated IC50 = 1400.0 nM 5.85 Inhibition of human synovial group2 sPLA2 by liquid scintillation counting 9677277
Phospholipase A2 IC50 = 2800.0 nM 5.55 Inhibition of bee venom group3 sPLA2 by liquid scintillation counting 9677277
Unchecked IC50 = 5300.0 nM 5.28 Inhibition of pig pancreatic group1 sPLA2 at 10 uM by liquid scintillation count... 9677277
Phospholipase A2, membrane associated IC50 = 7800.0 nM 5.11 Inhibition of rat air pouch group2 sPLA2 by liquid scintillation counting 9677277
Phospholipase A2, membrane associated IC50 = 65100.0 nM 4.19 Inhibition of rat air pouch group2 sPLA2 at 10 uM by liquid scintillation counti... 9677277
Phospholipase A2 IC50 = 94800.0 nM 4.02 Inhibition of bee venom group3 sPLA2 at 10 uM by liquid scintillation counting 9677277
Phospholipase A2, membrane associated IC50 = 96700.0 nM 4.01 Inhibition of human synovial group2 sPLA2 at 10 uM by liquid scintillation count... 9677277

Literature References

PubMed DOI Target Context # Activities
9677277 10.1021/np980122t Phospholipase A2, membrane associated 4
9677277 10.1021/np980122t Phospholipase A2 2
9677277 10.1021/np980122t Acidic phospholipase A2 2 1
9677277 10.1021/np980122t Unchecked 1
9677277 10.1021/np980122t ADMET 1
9677277 10.1021/np980122t Artemia salina 1
9677277 10.1021/np980122t Gambusia affinis 1

Data from ChEMBL 36 via Core Engine