Compound Detail
CHEMBL107131
DIMETHYLPINOCEMBRIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL107131 |
| Name | DIMETHYLPINOCEMBRIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAFBOKYTDSDNHV-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
284.3
MW (Da)
3.41
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 4.77 | 4.635 | 17000.0 | 2 |
| NCI-H187 CHEMBL2366276 | IC50 | 4.48 | 4.48 | 33060.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| KB CHEMBL398 | IC50 | 4.4 | 4.4 | 39850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining | 21354800 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining | 21354800 |
| NCI-H187 | IC50 | = | 33060.0 | nM | 4.48 | Cytotoxicity against human NCI-H187 cells after 5 days by Resazurin Microplate A... | 20362442 |
| MCF7 | IC50 | = | 36000.0 | nM | 4.44 | The compound was tested for antiproliferative activity against MCF-7 human breas... | 11720850 |
| KB | IC50 | = | 39850.0 | nM | 4.4 | Cytotoxicity against human KB cells after 3 days by Resazurin Microplate Assay | 20362442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21354800 | 10.1016/j.bmc.2010.12.043 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 11720850 | 10.1016/s0960-894x(01)00617-5 | MCF7 | 1 |
| 19307119 | 10.1016/j.bmcl.2009.03.017 | HEK293 | 1 |
| 20362442 | 10.1016/j.bmcl.2010.03.054 | KB | 1 |
| 20362442 | 10.1016/j.bmcl.2010.03.054 | NCI-H187 | 1 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | MCF7 | 1 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | Unchecked | 1 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | A2780 | 1 |
| 21907578 | 10.1016/j.bmcl.2011.08.077 | Unchecked | 1 |
| 28049590 | 10.1016/j.bmcl.2016.12.051 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine