Compound Detail
CHEMBL4852178
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N=C1C(=O)NC(=O)c2cc(-c3ccc(OCCCCNC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)sc21
Basic Information
| ChEMBL ID | CHEMBL4852178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHDXRPXCIIWLJG-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.7
MW (Da)
4.93
ALogP
6
HBA
3
HBD
108.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.07
IC50 1 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein tyrosine phosphatase type IVA 3 CHEMBL4162 | IC50 | 5.94 | 5.94 | 1160.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein tyrosine phosphatase type IVA 3 | IC50 | = | 1160.0 | nM | 5.94 | Inhibition of recombinant human PTP4A3 | 34089839 |
| MDA-MB-231 | EC50 | = | 8600.0 | nM | 5.07 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 34089839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34089839 | 10.1016/j.bmcl.2021.128167 | MDA-MB-231 | 4 |
| 34089839 | 10.1016/j.bmcl.2021.128167 | Protein tyrosine phosphatase type IVA 3 | 1 |
| 34089839 | 10.1016/j.bmcl.2021.128167 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 34089839 | 10.1016/j.bmcl.2021.128167 | Dual specificity protein phosphatase 3 | 1 |
| 34089839 | 10.1016/j.bmcl.2021.128167 | M-phase inducer phosphatase 2 | 1 |
Data from ChEMBL 36 via Core Engine