Compound Detail
CHEMBL486997
BIGELOVIN Enter ChEMBL ID:
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C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL486997 |
| Name | BIGELOVIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCNRYQODUSSOKC-MMLVVLEOSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
304.3
MW (Da)
1.82
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.44 | 6.07 | 360.0 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| HMEC-1 CHEMBL4296433 | IC50 | 6.02 | 5.795 | 946.2 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 360.0 | nM | 6.44 | Cytotoxicity against mouse cloned EN2 cells after 72 hrs by MTT assay | 9090867 |
| RAW264.7 | IC50 | = | 900.0 | nM | 6.05 | Antiinflammatory action in mouse RAW264.7 cells assessed as inhibition of LPS-in... | 21894898 |
| HMEC-1 | IC50 | = | 946.2 | nM | 6.02 | Inhibition of HMEC1 cells growth measured after 48 hrs | 23231968 |
| NON-PROTEIN TARGET | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against mouse cloned EN2 cells after 2 hrs by MTT assay | 9090867 |
| MCF7 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 24044895 |
| MDA-MB-231 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 24044895 |
| HMEC-1 | IC50 | = | 2679.2 | nM | 5.57 | Inhibition of HMEC1 cells growth measured after 48 hrs by MTT assay | 23231968 |
| MCF-10A | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human MCF10A cells assessed as growth inhibition after 72 h... | 24044895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23231968 | 10.1016/j.ejmech.2012.11.029 | PBMC | 12 |
| 23231968 | 10.1016/j.ejmech.2012.11.029 | HMEC-1 | 9 |
| 23231968 | 10.1016/j.ejmech.2012.11.029 | NON-PROTEIN TARGET | 9 |
| 23231968 | 10.1016/j.ejmech.2012.11.029 | ADMET | 3 |
| 9090867 | 10.1021/np960517h | NON-PROTEIN TARGET | 2 |
| 21894898 | 10.1021/np200319x | RAW264.7 | 2 |
| 23231968 | 10.1016/j.ejmech.2012.11.029 | THP-1 | 2 |
| 24044895 | 10.1016/j.ejmech.2013.07.018 | MCF-10A | 1 |
| 24044895 | 10.1016/j.ejmech.2013.07.018 | MDA-MB-231 | 1 |
| 24044895 | 10.1016/j.ejmech.2013.07.018 | MCF7 | 1 |
| 24959987 | 10.1021/np5002016 | Retinoic acid receptor RXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine