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Compound Detail

CHEMBL480681

CACOSPONGIONOLIDE
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C[C@H]1CC[C@@]23C[C@]2(C)CCC[C@@H]3[C@@]1(C)CCC1=CC[C@H](C2=CC(=O)O[C@H]2O)OC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL480681
Name CACOSPONGIONOLIDE
Phase Preclinical
Structure Type MOL
InChI Key FPUWYDSKOKLTDH-FRMRWZTPSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

400.6
MW (Da)
4.92
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.54
QED
0
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 3.67

Activity Summary

IC50 7 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2
CHEMBL4807
 IC50 5.64 4.83 2300.0 2
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 5.52 4.78 3000.0 2
Acidic phospholipase A2 2
CHEMBL5584
 IC50 5.46 5.46 3500.0 1
Unchecked
CHEMBL612545
 IC50 4.84 4.84 14400.0 1
Phospholipase A2, membrane associated
CHEMBL3686
 IC50 4.66 4.66 21800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2 IC50 = 2300.0 nM 5.64 Inhibition of bee venom group3 sPLA2 by liquid scintillation counting 9677277
Phospholipase A2, membrane associated IC50 = 3000.0 nM 5.52 Inhibition of human synovial group2 sPLA2 by liquid scintillation counting 9677277
Acidic phospholipase A2 2 IC50 = 3500.0 nM 5.46 Inhibition of Naja naja venom group1 sPLA2 at 10 uM by liquid scintillation coun... 9677277
Unchecked IC50 = 14400.0 nM 4.84 Inhibition of pig pancreatic group1 sPLA2 at 10 uM by liquid scintillation count... 9677277
Phospholipase A2, membrane associated IC50 = 21800.0 nM 4.66 Inhibition of rat air pouch group2 sPLA2 at 10 uM by liquid scintillation counti... 9677277
Phospholipase A2, membrane associated IC50 = 90700.0 nM 4.04 Inhibition of human synovial group2 sPLA2 at 10 uM by liquid scintillation count... 9677277
Phospholipase A2 IC50 = 96300.0 nM 4.02 Inhibition of bee venom group3 sPLA2 at 10 uM by liquid scintillation counting 9677277

Literature References

PubMed DOI Target Context # Activities
9677277 10.1021/np980122t Phospholipase A2, membrane associated 3
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

Data from ChEMBL 36 via Core Engine