Compound Detail
CHEMBL5272977
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Basic Information
| ChEMBL ID | CHEMBL5272977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXKLBUICVOFNOR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
3.82
ALogP
2
HBA
4
HBD
69.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| WRL68 CHEMBL612587 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human MCF7 cells by MTT assay | 36496202 |
| WRL68 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human WRL68 cells by MTT assay | 36496202 |
| Caco-2 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human Caco-2 cells by MTT assay | 36496202 |
| 72 kDa type IV collagenase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of MMP-2 (unknown origin) using succinylated gelatin as substrate inc... | 36496202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36496202 | 10.1016/j.bmcl.2022.129102 | MCF7 | 1 |
| 36496202 | 10.1016/j.bmcl.2022.129102 | WRL68 | 1 |
| 36496202 | 10.1016/j.bmcl.2022.129102 | Caco-2 | 1 |
| 36496202 | 10.1016/j.bmcl.2022.129102 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine