Compound Detail
CHEMBL72694
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COc1ccc2c(ccn2CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(CP(=O)(O)O)cc3)NC(C)=O)CCCCC2)c1
Basic Information
| ChEMBL ID | CHEMBL72694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXTNXHLYXOXMOA-VMPREFPWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
726.8
MW (Da)
1.76
ALogP
8
HBA
7
HBD
231.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Growth factor receptor-bound protein 2 CHEMBL3663 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Growth factor receptor-bound protein 2 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of Grb-SH2 domain binding to phosphorylated carboxy-terminal intracel... | 10021933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10021933 | 10.1016/s0960-894x(98)00701-x | Growth factor receptor-bound protein 2 | 1 |
Data from ChEMBL 36 via Core Engine