Compound Detail
CHEMBL4102979
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Basic Information
| ChEMBL ID | CHEMBL4102979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXVKGAYNRHTEHG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
406.6
MW (Da)
6.23
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.17 | 5.17 | 6790.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.76 | 4.76 | 17470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of GST-tagged PTP1B (1 to 321 residues) (unknown origin) using p-NPP ... | 28134521 |
| MDA-MB-231 | IC50 | = | 6790.0 | nM | 5.17 | Antiproliferative activity against human MDA-MB-231 cells measured by MTT assay | 33860662 |
| MCF7 | IC50 | = | 17470.0 | nM | 4.76 | Antiproliferative activity against human MCF-7 cells measured by MTT assay | 33860662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28134521 | 10.1021/acs.jnatprod.6b01073 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 33860662 | 10.1021/acs.jmedchem.1c00085 | MDA-MB-231 | 1 |
| 33860662 | 10.1021/acs.jmedchem.1c00085 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine