Compound Detail
CHEMBL4175759
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Basic Information
| ChEMBL ID | CHEMBL4175759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLZKZYSKVFXROO-ZHACJKMWSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
264.3
MW (Da)
3.84
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.66
Ki 1 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | Ki | = | 370.0 | nM | 6.43 | Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO c... | 29144746 |
| MCF7 | IC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay | 29144746 |
| MDA-MB-231 | IC50 | = | 6600.0 | nM | 5.18 | Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTT as... | 29144746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29144746 | 10.1021/acs.jnatprod.7b00853 | MCF7 | 2 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | MDA-MB-231 | 2 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | BT-549 | 2 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | Melatonin receptor type 1A | 1 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine