Compound Detail
CHEMBL303150
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NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C(C(=O)O)C(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL303150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOJQPGFTWKKVQO-NSOVKSMOSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
745.8
MW (Da)
1.13
ALogP
8
HBA
8
HBD
271.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Growth factor receptor-bound protein 2 CHEMBL3663 | IC50 | 7.66 | 7.36 | 22.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Growth factor receptor-bound protein 2 | IC50 | = | 22.1 | nM | 7.66 | In vitro Growth factor receptor bound protein 2-binding affinity in ELISA method | 15056012 |
| Growth factor receptor-bound protein 2 | IC50 | = | 22.0 | nM | 7.66 | Binding affinity to Grb2-SH2 domain (unknown origin) by ELISA | 34506932 |
| Growth factor receptor-bound protein 2 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay meth... | 10715157 |
| Growth factor receptor-bound protein 2 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in ELISA | 10853661 |
| Growth factor receptor-bound protein 2 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of Grb2 SH2 domain binding in ELISA | 16078854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15056012 | 10.1021/jm030510e | ADMET | 2 |
| 16078854 | 10.1021/jm050154v | Growth factor receptor-bound protein 2 | 2 |
| 18989951 | 10.1021/jm800523u | Serine/threonine-protein kinase PAK 1 | 2 |
| 10715157 | 10.1021/jm9904248 | Growth factor receptor-bound protein 2 | 1 |
| 10853661 | 10.1016/s0960-894x(00)00124-4 | Growth factor receptor-bound protein 2 | 1 |
| 15056012 | 10.1021/jm030510e | Growth factor receptor-bound protein 2 | 1 |
| 18989951 | 10.1021/jm800523u | Growth factor receptor-bound protein 2 | 1 |
| 18989951 | 10.1021/jm800523u | SHC-transforming protein 1 | 1 |
| 18989951 | 10.1021/jm800523u | Unchecked | 1 |
| 18989951 | 10.1021/jm800523u | PC-3M | 1 |
| 18989951 | 10.1021/jm800523u | MDCK | 1 |
| 34506932 | 10.1016/j.bmcl.2021.128354 | Growth factor receptor-bound protein 2 | 1 |
Data from ChEMBL 36 via Core Engine