Compound Detail
CHEMBL412190
APLYRONINE A Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COCC(C(=O)O[C@@H]1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)C(C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)C/C=C/[C@H](OC)C[C@H](C)C/C=C(\C)[C@@H](OC)CC[C@@H](C)[C@@H](O)[C@@H]1C)N(C)C
Basic Information
| ChEMBL ID | CHEMBL412190 |
| Name | APLYRONINE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMXMEKJLQWJRHY-OBKZDOTMSA-N |
4
Targets
7
Activities
2
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
1076.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 11.0
Kd 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa S3 CHEMBL4296436 | IC50 | 11.0 | 11.0 | 0.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.54 | 9.54 | 0.3 | 1 |
| Actin, alpha skeletal muscle CHEMBL4523260 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.74 | 5.74 | 1840.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 4.78 | 10^4/M/s | Homo sapiens |
| Ka | 3.0 | 10^6/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa S3 | IC50 | = | 0.01 | nM | 11.0 | Cytotoxicity against human HeLa S3 cells assessed as reduction in cell viability... | 27161875 |
| NON-PROTEIN TARGET | IC50 | = | 0.29 | nM | 9.54 | Cytotoxicity against human HeLaS3 cells after 72 hrs by MTT assay | 23357626 |
| Actin, alpha skeletal muscle | Kd | = | 100.0 | nM | 7.0 | Induction of rabbit skeletal muscle actin depolymerization measured after 120 mi... | 27161875 |
| Unchecked | IC50 | = | 1600.0 | nM | 5.8 | Induction of F-actin (unknown origin) polymerization after 1 hr by spectrofluoro... | 23357626 |
| Unchecked | Kd | = | 1840.0 | nM | 5.74 | Binding affinity to actin (unknown origin) assessed as dissociation constant for... | 27161875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27161875 | 10.1016/j.bmc.2016.04.049 | Unchecked | 11 |
| 23357626 | 10.1016/j.bmcl.2012.12.052 | HL-60 | 9 |
| 23357626 | 10.1016/j.bmcl.2012.12.052 | NON-PROTEIN TARGET | 3 |
| - | 10.1016/S0960-894X(96)00620-8 | HeLa | 2 |
| - | 10.1016/S0960-894X(96)00620-8 | Unchecked | 2 |
| - | 10.1021/np50117a002 | NON-PROTEIN TARGET | 2 |
| 19269172 | 10.1016/j.bmcl.2009.02.068 | Unchecked | 1 |
| 19269172 | 10.1016/j.bmcl.2009.02.068 | NON-PROTEIN TARGET | 1 |
| - | 10.1021/np50117a002 | P388 | 1 |
| - | 10.1021/np50117a002 | Colon 26 | 1 |
| - | 10.1021/np50117a002 | B16 | 1 |
| 23357626 | 10.1016/j.bmcl.2012.12.052 | Unchecked | 1 |
| 23357626 | 10.1016/j.bmcl.2012.12.052 | HeLa S3 | 1 |
| 27161875 | 10.1016/j.bmc.2016.04.049 | HeLa S3 | 1 |
| 27161875 | 10.1016/j.bmc.2016.04.049 | Actin, alpha skeletal muscle | 1 |
Data from ChEMBL 36 via Core Engine