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Compound Detail

CHEMBL1164369

ISOJASPIC 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 CHEMBL1164369
Name ISOJASPIC ACID
Phase Preclinical
Structure Type MOL
InChI Key IIMZFSAVKIVVHG-PPKJMBTNSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
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 7 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.05 5.875 900.0 2
Polyunsaturated fatty acid lipoxygenase ALOX12
CHEMBL3687
 IC50 5.51 5.01 3100.0 2
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 5.28 5.04 5300.0 2
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 900.0 nM 6.05 Selectivity ratio of IC50 for human reticulocyte 15-lipoxygenase to IC50 for hum... 19848434
Unchecked IC50 = 2000.0 nM 5.7 Selectivity ratio of IC50 for human platelet 12-lipoxygenase to IC50 for human 5... 19848434
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 3100.0 nM 5.51 Inhibition of human 12-lipoxygenase 19848434
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 5300.0 nM 5.28 Inhibition of human 15-lipoxygenase 19848434
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 16000.0 nM 4.8 Inhibition of human reticulocyte N-terminal His6-tagged 15-lipoxygenase by UV-vi... 19848434
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 18000.0 nM 4.75 Inhibition of human N-terminal His6-tagged 5-lipoxygenase arachidonic acid by UV... 19848434
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 31000.0 nM 4.51 Inhibition of human platelet N-terminal His6-tagged 12-lipoxygenase by UV-vis sp... 19848434

Literature References

PubMed DOI Target Context # Activities
19848434 10.1021/np900465e Polyunsaturated fatty acid lipoxygenase ALOX15 2
19848434 10.1021/np900465e Polyunsaturated fatty acid lipoxygenase ALOX12 2
19848434 10.1021/np900465e Unchecked 2
19848434 10.1021/np900465e Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine