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Compound Detail

CHEMBL463914

MANOALIDE
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CC1=C(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@H]3O)O[C@H]2O)C(C)(C)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463914
Name MANOALIDE
Phase Preclinical
Structure Type MOL
InChI Key FGJIDQWRRLDGDB-CPIXEKRISA-N
9
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
4.86
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H36O5
MW 416.56
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 3.09

Activity Summary

IC50 23 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2
CHEMBL3885667
 IC50 7.4 7.4 40.0 1
Phospholipase A2 alpha
CHEMBL5711
 IC50 6.4 6.4 400.0 1
Phospholipase A2
CHEMBL4807
 IC50 6.3 5.3257 500.0 7
DNA polymerase kappa
CHEMBL5365
 IC50 5.47 5.36 3400.0 2
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 5.41 5.065 3900.0 4
Phospholipase A2
CHEMBL4426
 IC50 5.41 5.41 3900.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.49 15000.0 3
Acidic phospholipase A2 2
CHEMBL5584
 IC50 4.77 4.77 17000.0 1
Phospholipase A2, membrane associated
CHEMBL3686
 IC50 4.42 4.42 38400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2 IC50 = 40.0 nM 7.4 Inhibition of bee venom PLA2 1294693
Phospholipase A2 alpha IC50 = 400.0 nM 6.4 Inhibition of Crotalus adamanteus venom phospholipase A2 by fluorometric assay 17190441
Phospholipase A2 IC50 = 500.0 nM 6.3 Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric anal... 20634081
Phospholipase A2 IC50 = 500.0 nM 6.3 Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric anal... 21256013
DNA polymerase kappa IC50 = 3400.0 nM 5.47 Inhibition of human DNA polymerase kappa (19 to 526 residues) preincubated for 1... 27362876
Phospholipase A2, membrane associated IC50 = 3900.0 nM 5.41 Inhibitory activity against human synovial recombinant Phospholipase enzyme 9703468
Phospholipase A2, membrane associated IC50 = 3900.0 nM 5.41 Inhibition of human synovial recombinant group 2 secretory phospholipase A2 by l... 11374954
Phospholipase A2 IC50 = 3900.0 nM 5.41 Inhibition of human synovial secretory PLA2 9599251
Phospholipase A2, membrane associated IC50 = 3900.0 nM 5.41 Inhibition of human synovial group2 sPLA2 by liquid scintillation counting 9677277
DNA polymerase kappa IC50 = 5600.0 nM 5.25 Inhibition of human DNA polymerase kappa (19 to 526 residues)-mediated TLS past ... 27362876
Phospholipase A2 IC50 = 7500.0 nM 5.12 Inhibitory activity against bee secretory Phospholipase A2 enzyme 9703468
Phospholipase A2 IC50 = 7500.0 nM 5.12 Inhibition of bee venom group3 sPLA2 by liquid scintillation counting 9677277
Phospholipase A2 IC50 = 7500.0 nM 5.12 Inhibition of bee venom secretory PLA2 9599251
Phospholipase A2 IC50 = 7500.0 nM 5.12 Inhibition of bee venom group 3 secretory phospholipase A2 by liquid scintillati... 11374954
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of HCV NS3 RNA helicase activity using [32Pgamma]-labelled partial du... 22394195
Acidic phospholipase A2 2 IC50 = 17000.0 nM 4.77 Inhibition of Naja naja venom group1 sPLA2 at 10 uM by liquid scintillation coun... 9677277
Unchecked IC50 = 32300.0 nM 4.49 Inhibition of pig pancreatic group1 sPLA2 at 10 uM by liquid scintillation count... 9677277
Phospholipase A2, membrane associated IC50 = 38400.0 nM 4.42 Inhibition of rat air pouch group2 sPLA2 at 10 uM by liquid scintillation counti... 9677277
Phospholipase A2 IC50 = 62500.0 nM 4.2 Inhibition of bee venom group3 sPLA2 at 10 uM by liquid scintillation counting 9677277
Unchecked IC50 = 70000.0 nM 4.16 Inhibition of HCV NS3 ATPase activity using [32gamma]ATP as substrate after 30 m... 22394195

Literature References

PubMed DOI Target Context # Activities
9703468 10.1021/jm980027h Phospholipase A2 12
22394195 10.1021/np200883s Unchecked 8
9677277 10.1021/np980122t Phospholipase A2, membrane associated 4
9703468 10.1021/jm980027h Phospholipase A2, membrane associated 2
27362876 10.1021/acs.jmedchem.6b00596 DNA polymerase kappa 2
9677277 10.1021/np980122t Phospholipase A2 2
9677277 10.1021/np980122t Unchecked 2
9599251 10.1021/np9704922 Phospholipase A2 2
11374954 10.1021/np000637w Phospholipase A2 2
11374954 10.1021/np000637w Phospholipase A2, membrane associated 2
8978846 10.1021/jm960437a Phospholipase A2, membrane associated 2
11374954 10.1021/np000637w Cytosolic phospholipase A2 1
1402955 10.1021/np50085a004 Unchecked 1
9677277 10.1021/np980122t Acidic phospholipase A2 2 1
11374954 10.1021/np000637w Phospholipase A2, major isoenzyme 1
11374954 10.1021/np000637w Acidic phospholipase A2 2 1
9677277 10.1021/np980122t ADMET 1
8792625 10.1021/np9602574 Mus musculus 1
8482949 10.1021/np50093a020 L1210 1
9703468 10.1021/jm980027h Phospholipase A2, major isoenzyme 1

Data from ChEMBL 36 via Core Engine