Compound Detail
CHEMBL2268532
7-(2-PENTYNYLOXY)COUMARIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL2268532 |
| Name | 7-(2-PENTYNYLOXY)COUMARIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFWZLFMHGVFWHA-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
228.2
MW (Da)
2.59
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.62
Ki 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | Ki | 6.05 | 6.05 | 888.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | Ki | = | 888.0 | nM | 6.05 | Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO c... | 29144746 |
| Unchecked | IC50 | = | 24000.0 | nM | 4.62 | Antiproliferative activity against mouse mammary carcinoma cell after 24 hrs by ... | 29144746 |
| MCF7 | IC50 | = | 50000.0 | nM | 4.3 | Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay | 29144746 |
| BT-549 | IC50 | = | 74000.0 | nM | 4.13 | Antiproliferative activity against human BT549 cells after 24 hrs by MTT assay | 29144746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/j.ibiod.2012.07.016 | Coptotermes formosanus | 2 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | MCF7 | 2 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | Unchecked | 2 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | BT-549 | 2 |
| 28525281 | 10.1021/acs.jnatprod.7b00173 | Aryl hydrocarbon receptor | 2 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | Melatonin receptor type 1A | 1 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine