Compound Detail
CHEMBL4558237
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Basic Information
| ChEMBL ID | CHEMBL4558237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUFWYNDCNPXQNR-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
341.8
MW (Da)
3.32
ALogP
4
HBA
3
HBD
74.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| KG-1 CHEMBL612264 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated... | 31415980 |
| KG-1 | IC50 | = | 2300.0 | nM | 5.64 | Antiproliferative activity against human KG1 cells assessed as reduction in cell... | 31415980 |
| K562 | IC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against human K562 cells assessed as reduction in cel... | 31415980 |
| 72 kDa type IV collagenase | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated... | 31415980 |
| A549 | IC50 | = | 7400.0 | nM | 5.13 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31415980 |
| PC-3 | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human PC3 cells assessed as reduction in cell... | 31415980 |
| MCF7 | IC50 | = | 13000.0 | nM | 4.89 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31415980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31415980 | 10.1016/j.ejmech.2019.111563 | 72 kDa type IV collagenase | 2 |
| 31415980 | 10.1016/j.ejmech.2019.111563 | Matrix metalloproteinase-9 | 2 |
| 31415980 | 10.1016/j.ejmech.2019.111563 | HL-60 | 1 |
| 31415980 | 10.1016/j.ejmech.2019.111563 | K562 | 1 |
| 31415980 | 10.1016/j.ejmech.2019.111563 | KG-1 | 1 |
| 31415980 | 10.1016/j.ejmech.2019.111563 | A549 | 1 |
| 31415980 | 10.1016/j.ejmech.2019.111563 | PC-3 | 1 |
| 31415980 | 10.1016/j.ejmech.2019.111563 | MCF7 | 1 |
| 31415980 | 10.1016/j.ejmech.2019.111563 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine