Compound Detail
CHEMBL4871539
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C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)CCC(=O)NCCCOCCOCCOCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4Cl)c(N)n3)CC2)[C@@H]1N
Basic Information
| ChEMBL ID | CHEMBL4871539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOEFYTZABOPTQD-PXUBBKKOSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
979.6
MW (Da)
3.37
ALogP
17
HBA
6
HBD
271.8
PSA (Ų)
0.06
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 9.68 | 7.3133 | 0.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 0.202 | nM | 9.7 | Inhibition of human SHP2 catalytic activity in human MV4-11 cells | 33780898 |
| MV4-11 | IC50 | = | 0.207 | nM | 9.68 | Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... | 33780898 |
| MV4-11 | IC50 | = | 207.0 | nM | 6.68 | Cytotoxicity against human MV4-11 cells assessed as cell viability measured afte... | 33780898 |
| MV4-11 | IC50 | = | 2630.0 | nM | 5.58 | Cytotoxicity against CRBN knock out human MV4-11 cells assessed as cell viabilit... | 33780898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33780898 | 10.1016/j.ejmech.2021.113341 | MV4-11 | 16 |
| 33780898 | 10.1016/j.ejmech.2021.113341 | Protein cereblon/Protein-tyrosine phosphatase 2C | 6 |
| 33780898 | 10.1016/j.ejmech.2021.113341 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
| 35157464 | 10.1021/acs.jmedchem.1c02008 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
Data from ChEMBL 36 via Core Engine