Compound Detail
CHEMBL280487
OKADAIC ACID Enter ChEMBL ID:
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C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL280487 |
| Name | OKADAIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNDVLZJODHBUFM-WFXQOWMNSA-N |
13
Targets
30
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
805.0
MW (Da)
5.21
ALogP
12
HBA
5
HBD
182.8
PSA (Ų)
0.18
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 28 meas. best 10.15
EC50 2 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit alpha isoform CHEMBL4763 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 10.0 | 9.046 | 0.1 | 5 |
| Serine-threonine protein phosphatase 2A regulatory subunit CHEMBL2669 | IC50 | 9.35 | 9.0875 | 0.5 | 4 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 8.91 | 7.6225 | 1.2 | 4 |
| Tissue factor pathway inhibitor 2 CHEMBL6066240 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform CHEMBL4703 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Neuropeptide Y receptor type 4 CHEMBL4877 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Serine/threonine-protein phosphatase PP1-gamma catalytic subunit CHEMBL4438 | IC50 | 7.7 | 7.0786 | 20.0 | 7 |
| P388 CHEMBL389 | EC50 | 7.06 | 7.05 | 87.0 | 2 |
| Protein phosphatase 1B CHEMBL2845 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| N2a CHEMBL614062 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881984 | 10.1021/jm010066k | Serine/threonine-protein phosphatase PP1-gamma catalytic subunit | 14 |
| 9871698 | 10.1016/s0960-894x(98)00152-8 | Rattus norvegicus | 12 |
| 11881984 | 10.1021/jm010066k | Unchecked | 5 |
| 20863709 | 10.1016/j.bmc.2010.08.043 | P388 | 3 |
| 9379439 | 10.1021/jm960873x | Serine-threonine protein phosphatase 2A regulatory subunit | 2 |
| 9379439 | 10.1021/jm960873x | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 22608922 | 10.1016/j.bmc.2012.04.046 | Unchecked | 2 |
| 7623052 | 10.1021/np50119a021 | ADMET | 2 |
| - | 10.1016/S0960-894X(00)80281-4 | Mus musculus | 2 |
| - | 10.1016/S0960-894X(00)80281-4 | Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit alpha isoform | 1 |
| 7623052 | 10.1021/np50119a021 | L1210 | 1 |
| 10915062 | 10.1016/s0960-894x(00)00294-8 | NON-PROTEIN TARGET | 1 |
| 39136241 | 10.1021/acs.jmedchem.4c01304 | Tissue factor pathway inhibitor 2 | 1 |
| 14695814 | 10.1021/jm034189b | Serine/threonine-protein phosphatase PP1-gamma catalytic subunit | 1 |
| 11262093 | 10.1021/jm0004401 | Unchecked | 1 |
| 11266161 | 10.1016/s0960-894x(01)00026-9 | Protein phosphatase 1B | 1 |
| - | 10.1016/S0960-894X(00)80281-4 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 11881984 | 10.1021/jm010066k | Serine-threonine protein phosphatase 2A regulatory subunit | 1 |
| 11814804 | 10.1016/s0960-894x(01)00777-6 | Serine-threonine protein phosphatase 2A regulatory subunit | 1 |
| 11814804 | 10.1016/s0960-894x(01)00777-6 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine