Compound Detail
CHEMBL313587
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C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NC2CCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL313587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDQGPVQEHRFNGB-XGKSXZSCSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.0
MW (Da)
3.55
ALogP
8
HBA
3
HBD
130.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.01 | 7.68 | 9.8 | 2 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL3014 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| NRK CHEMBL613518 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| 3Y1 cell line CHEMBL614741 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 9.8 | nM | 8.01 | Concentration to inhibit growth of v-src-transformed cells (SR-3Y1 cells) after ... | 12773056 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 14.0 | nM | 7.85 | Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 ... | 12773056 |
| 3Y1 cell line | IC50 | = | 41.0 | nM | 7.39 | Concentration to inhibit growth of normal rat fibroblast cells (3Y1-B cells) aft... | 12773056 |
| NRK | IC50 | = | 41.0 | nM | 7.39 | Concentration to inhibit growth of normal rat kidney epithelial cells (NRK cells... | 12773056 |
| NON-PROTEIN TARGET | IC50 | = | 45.0 | nM | 7.35 | Concentration to inhibit growth of normal rat K-ras-transformed cells (KNRK 5.2 ... | 12773056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12773056 | 10.1021/jm030110r | NON-PROTEIN TARGET | 2 |
| 12773056 | 10.1021/jm030110r | 3Y1 cell line | 1 |
| 12773056 | 10.1021/jm030110r | NRK | 1 |
| 12773056 | 10.1021/jm030110r | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine