Compound Detail
CHEMBL1644817
EPICEANOTHIC ACID Enter ChEMBL ID:
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1644817 |
| Name | EPICEANOTHIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLCHQSHZHFLMJH-JCYSKKLGSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
6.01
ALogP
3
HBA
3
HBD
94.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.62
EC50 1 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BGC-823 CHEMBL614526 | IC50 | 5.62 | 5.62 | 2410.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.81 | 4.81 | 15600.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.71 | 4.71 | 19700.0 | 1 |
| MT4 CHEMBL388 | IC50 | 4.41 | 4.41 | 38900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.06 | 4.06 | 87200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BGC-823 | IC50 | = | 2410.0 | nM | 5.62 | Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay | 21123066 |
| Human immunodeficiency virus 1 | EC50 | = | 15600.0 | nM | 4.81 | Antiviral activity against Human immunodeficiency virus 1 NL4-3 infected in MT4 ... | 21123066 |
| A549 | IC50 | = | 16800.0 | nM | 4.78 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 21123066 |
| HeLa | IC50 | = | 19100.0 | nM | 4.72 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 21123066 |
| PC-3 | IC50 | = | 19700.0 | nM | 4.71 | Cytotoxicity against human PC3 cells after 48 hrs by MTT assay | 21123066 |
| MT4 | IC50 | = | 38900.0 | nM | 4.41 | Cytotoxicity against human MT4 lymphocytes after 48 hrs by MTT assay | 21123066 |
| MCF7 | IC50 | = | 87200.0 | nM | 4.06 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 21123066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21123066 | 10.1016/j.bmcl.2010.11.004 | Glycogen phosphorylase, muscle form | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | PC-3 | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | A549 | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | MCF7 | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | HeLa | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | BGC-823 | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | Human immunodeficiency virus 1 | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | MT4 | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | ADMET | 1 |
| 21428418 | 10.1021/np2000914 | HL-60 | 1 |
| 21428418 | 10.1021/np2000914 | SMMC-7721 | 1 |
| 21428418 | 10.1021/np2000914 | A549 | 1 |
| 21428418 | 10.1021/np2000914 | MCF7 | 1 |
| 21428418 | 10.1021/np2000914 | SW480 | 1 |
| 27617953 | 10.1021/acs.jnatprod.6b00525 | NON-PROTEIN TARGET | 1 |
| 28923388 | 10.1016/j.ejmech.2017.09.005 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine