Compound Detail
CHEMBL77689
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NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL77689 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XWNQRYAPQUFUMS-VXKWHMMOSA-N |
1
Targets
4
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
648.6
MW (Da)
0.24
ALogP
9
HBA
8
HBD
275.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Kd 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Growth factor receptor-bound protein 2 CHEMBL3663 | IC50 | 9.0 | 8.3067 | 1.0 | 3 |
| Growth factor receptor-bound protein 2 CHEMBL3663 | Kd | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 8.8 | 10'6/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Growth factor receptor-bound protein 2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-te... | 10395476 |
| Growth factor receptor-bound protein 2 | IC50 | = | 1.0 | nM | 9.0 | Binding affinity to Grb2 SH2 domain (unknown origin) | 24856058 |
| Growth factor receptor-bound protein 2 | Kd | = | 30.0 | nM | 7.52 | The compound was tested on a LS250B Perkin-Elmer fluorimeter for Growth factor r... | 10479306 |
| Growth factor receptor-bound protein 2 | IC50 | = | 120.0 | nM | 6.92 | The compound was evaluated for its potency to inhibit the interaction between Gr... | 10479306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479306 | 10.1021/jm9911074 | Growth factor receptor-bound protein 2 | 2 |
| 24856058 | 10.1016/j.bmcl.2014.04.114 | Growth factor receptor-bound protein 2 | 2 |
| 10395476 | 10.1021/jm991013u | Growth factor receptor-bound protein 2 | 1 |
Data from ChEMBL 36 via Core Engine