Compound Detail
CHEMBL3144403
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NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(OP(=O)(O)O)c(N)c2)CCCCC1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3144403 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YJYFCZXVXPEVDA-KBPBESRZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
-1.73
ALogP
8
HBA
8
HBD
263.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| Growth factor receptor-bound protein 2 CHEMBL3663 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.97 | nM | 9.01 | Inhibition of binding to N-terminal p85 SH2 domain | 9599224 |
| Growth factor receptor-bound protein 2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of binding to Grb2 SH2 domain | 9599224 |
| Tyrosine-protein kinase Lck | IC50 | = | 6.24 | nM | 8.21 | Inhibition of binding to p56 Lck tyrosine kinase SH2 domain | 9599224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9599224 | 10.1021/jm970856n | Growth factor receptor-bound protein 2 | 2 |
| 9599224 | 10.1021/jm970856n | Tyrosine-protein kinase Lck | 1 |
| 9599224 | 10.1021/jm970856n | Unchecked | 1 |
| 9599224 | 10.1021/jm970856n | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 9599224 | 10.1021/jm970856n | SHC-transforming protein 2 | 1 |
Data from ChEMBL 36 via Core Engine