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Compound Detail

CHEMBL180947

JASPIC ACID
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CC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180947
Name JASPIC ACID
Phase Preclinical
Structure Type MOL
InChI Key IIMZFSAVKIVVHG-DAANFHMWSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
7.16
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H38O3
MW 410.60
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 2.49

Activity Summary

IC50 9 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.52 6.3 300.0 3
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 5.85 5.59 1400.0 2
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL4358
 IC50 5.85 5.85 1400.0 1
Polyunsaturated fatty acid lipoxygenase ALOX12
CHEMBL3687
 IC50 5.12 5.11 7600.0 2
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 300.0 nM 6.52 Selectivity ratio of IC50 for human reticulocyte 15-lipoxygenase to IC50 for hum... 19848434
Unchecked IC50 = 600.0 nM 6.22 Selectivity ratio of IC50 for human platelet 12-lipoxygenase to IC50 for human 5... 19848434
Unchecked IC50 = 700.0 nM 6.16 Inhibition of soybean 15-lipoxygenase 12608855
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 1400.0 nM 5.85 Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase me... 15713402
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 1400.0 nM 5.85 Inhibition of His-tagged human reticulocyte 15-lipoxygenase 12608855
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 4700.0 nM 5.33 Inhibition of human reticulocyte N-terminal His6-tagged 15-lipoxygenase by UV-vi... 19848434
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 7600.0 nM 5.12 Inhibition of His-tagged human platelet 12-lipoxygenase 12608855
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 7900.0 nM 5.1 Inhibition of human platelet N-terminal His6-tagged 12-lipoxygenase by UV-vis sp... 19848434
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 14000.0 nM 4.85 Inhibition of human N-terminal His6-tagged 5-lipoxygenase arachidonic acid by UV... 19848434

Literature References

PubMed DOI Target Context # Activities
12608855 10.1021/np020462l Unchecked 4
19848434 10.1021/np900465e Unchecked 2
15713402 10.1016/j.bmcl.2004.12.081 Polyunsaturated fatty acid lipoxygenase ALOX15 1
17346077 10.1021/np060633c Staphylococcus epidermidis 1
17346077 10.1021/np060633c Bacillus subtilis 1
17346077 10.1021/np060633c Escherichia coli 1
12608855 10.1021/np020462l Polyunsaturated fatty acid lipoxygenase ALOX15 1
12608855 10.1021/np020462l Polyunsaturated fatty acid lipoxygenase ALOX12 1
19848434 10.1021/np900465e Polyunsaturated fatty acid lipoxygenase ALOX12 1
19848434 10.1021/np900465e Polyunsaturated fatty acid lipoxygenase ALOX15 1
19848434 10.1021/np900465e Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine