Compound Detail
CHEMBL423988
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Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CP(=O)([O-])[O-])cc3)[C@H](CC(=O)[O-])C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1.[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL423988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHDJEMPFEVTWDK-OPJPYRBUSA-K |
| Parent Compound | CHEMBL349373 |
| Active Moiety | CHEMBL349373 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
749.8
MW (Da)
3.37
ALogP
7
HBA
7
HBD
230.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 10.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Growth factor receptor-bound protein 2 CHEMBL3663 | Kd | 10.12 | 10.12 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Growth factor receptor-bound protein 2 | Kd | = | 0.075 | nM | 10.12 | In vitro binding affinity for Grb2 SH2 domain | 14761181 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14761181 | 10.1021/jm030440b | Growth factor receptor-bound protein 2 | 1 |
Data from ChEMBL 36 via Core Engine