Compound Detail
CHEMBL349373
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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
Basic Information
| ChEMBL ID | CHEMBL349373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYANCIQWFFQARP-AZSCFGFUSA-N |
2
Targets
6
Activities
2
Assay Types
1
PK Parameters
4
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
IC50 3 meas. best 7.82
Kd 3 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 | 9.66 | 0.1 | 3 |
| Growth factor receptor-bound protein 2 CHEMBL3663 | IC50 | 7.82 | 7.01 | 15.0 | 2 |
| MDA-MB-453 CHEMBL614334 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 5.46e-06 | 1/Ms | - |
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 | Binding affinity to SH2 domain of GRB2 | 21381769 |
| Growth factor receptor-bound protein 2 | Kd | = | 0.093 | nM | 10.03 | In vitro binding affinity for Grb2 SH2 domain | 14761181 |
| Growth factor receptor-bound protein 2 | Kd | = | 1.47 | nM | 8.83 | Dissociation constant value against growth factor receptor bound protein 2 | 15943469 |
| Growth factor receptor-bound protein 2 | IC50 | = | 15.0 | nM | 7.82 | Inhibitory concentration against growth factor receptor bound protein 2 | 15943469 |
| MDA-MB-453 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of growth-factor-stimulated MDA-MB-453 breast cancer cell proliferati... | 14761181 |
| Growth factor receptor-bound protein 2 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of SH2 domain of GRB2 in human MDA-MB-453 cells | 21381769 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15943469 | 10.1021/jm050059m | Growth factor receptor-bound protein 2 | 4 |
| 21381769 | 10.1021/jm1012374 | Growth factor receptor-bound protein 2 | 4 |
| 14761181 | 10.1021/jm030440b | Growth factor receptor-bound protein 2 | 2 |
| 14761181 | 10.1021/jm030440b | MDA-MB-453 | 1 |
Data from ChEMBL 36 via Core Engine