Compound Detail
CHEMBL5277375
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Basic Information
| ChEMBL ID | CHEMBL5277375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUEDKFNMSFNCII-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
478.3
MW (Da)
2.57
ALogP
5
HBA
3
HBD
138.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat E6.1 CHEMBL4296446 | IC50 | 5.56 | 5.56 | 2770.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.54 | 5.54 | 2890.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 5.34 | 5.34 | 4580.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.32 | 5.32 | 4830.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 4.97 | 4.97 | 10590.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.25 | 4.25 | 56330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat E6.1 | IC50 | = | 2770.0 | nM | 5.56 | Cytotoxicity against human Jurkat E6.1 cells incubated for 48 hrs by MTT assay | 34157437 |
| Histone deacetylase 8 | IC50 | = | 2890.0 | nM | 5.54 | Inhibition of HDAC-8 (unknown origin) | 34157437 |
| MOLT-4 | IC50 | = | 4580.0 | nM | 5.34 | Cytotoxicity against human MOLT-4 cells incubated for 48 hrs by MTT assay | 34157437 |
| Matrix metalloproteinase-9 | IC50 | = | 4830.0 | nM | 5.32 | Inhibition of MMP-9 (unknown origin) | 34157437 |
| 72 kDa type IV collagenase | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of MMP-2 (unknown origin) | 34157437 |
| U-937 | IC50 | = | 10590.0 | nM | 4.97 | Cytotoxicity against human U-937 cells incubated for 48 hrs by MTT assay | 34157437 |
| Matrix metalloproteinase-14 | IC50 | = | 56330.0 | nM | 4.25 | Inhibition of MMP-14 (unknown origin) | 34157437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34157437 | 10.1016/j.ejmech.2021.113623 | Jurkat E6.1 | 5 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | Interstitial collagenase | 1 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | 72 kDa type IV collagenase | 1 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | Matrix metalloproteinase-9 | 1 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | Matrix metalloproteinase-14 | 1 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | Neutrophil collagenase | 1 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | Macrophage metalloelastase | 1 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | Histone deacetylase 8 | 1 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | U-937 | 1 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | MOLT-4 | 1 |
Data from ChEMBL 36 via Core Engine