Compound Detail
CHEMBL5618343
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N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(NC(=O)c4cnccc4O)c3Cl)cn1)CC2
Basic Information
| ChEMBL ID | CHEMBL5618343 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJZLQBJCDJYZED-HHHXNRCGSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
559.1
MW (Da)
5.48
ALogP
8
HBA
3
HBD
117.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1261.89 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 761.7 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 0.6808 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.07007 | ug.mL-1 | Rattus norvegicus |
| F | 11.88 | % | Rattus norvegicus |
| T1/2 | 4.26 | hr | Rattus norvegicus |
| T1/2 | 4.66 | hr | Rattus norvegicus |
| Tmax | 0.03 | hr | Rattus norvegicus |
| Tmax | 3.24 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 0.13 | nM | 9.89 | Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted ... | 39303516 |
| MV4-11 | IC50 | = | 3.5 | nM | 8.46 | Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... | 39303516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39303516 | 10.1016/j.ejmech.2024.116830 | ADMET | 13 |
| 39303516 | 10.1016/j.ejmech.2024.116830 | MV4-11 | 11 |
| 39303516 | 10.1016/j.ejmech.2024.116830 | Tyrosine-protein phosphatase non-receptor type 11 | 4 |
| 39303516 | 10.1016/j.ejmech.2024.116830 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 39303516 | 10.1016/j.ejmech.2024.116830 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine