Compound Detail
CHEMBL495641
SIARESINOLIC ACID Enter ChEMBL ID:
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL495641 |
| Name | SIARESINOLIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFALHTDSQSJCFC-LLICELPBSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
6.20
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 4.59 | 4.59 | 25940.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.47 | 4.47 | 33620.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.46 | 4.46 | 34240.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.37 | 4.37 | 42570.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.36 | 4.36 | 43590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 25940.0 | nM | 4.59 | Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... | 23992864 |
| HepG2 | IC50 | = | 33620.0 | nM | 4.47 | Cytotoxicity against human HepG2 cells assessed as cell viability after 72 hrs b... | 23992864 |
| HeLa | IC50 | = | 34240.0 | nM | 4.46 | Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... | 23992864 |
| A549 | IC50 | = | 42570.0 | nM | 4.37 | Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... | 23992864 |
| NON-PROTEIN TARGET | IC50 | = | 43590.0 | nM | 4.36 | Cytotoxicity against human U87MG cells assessed as cell viability after 72 hrs b... | 23992864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16724846 | 10.1021/np050371z | HL-60 | 2 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | NON-PROTEIN TARGET | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | HeLa | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | A549 | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | HL-60 | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine