Compound Detail
CHEMBL4469402
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4469402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDULVAQLBUHCMW-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
479.0
MW (Da)
5.39
ALogP
4
HBA
4
HBD
90.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| KG-1 CHEMBL612264 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated... | 31415980 |
| HL-60 | IC50 | = | 2600.0 | nM | 5.58 | Antiproliferative activity against human HL60 cells assessed as reduction in cel... | 31415980 |
| 72 kDa type IV collagenase | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated... | 31415980 |
| K562 | IC50 | = | 4200.0 | nM | 5.38 | Antiproliferative activity against human K562 cells assessed as reduction in cel... | 31415980 |
| KG-1 | IC50 | = | 4700.0 | nM | 5.33 | Antiproliferative activity against human KG1 cells assessed as reduction in cell... | 31415980 |
| MCF7 | IC50 | = | 12000.0 | nM | 4.92 | 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