Compound Detail
CHEMBL84955
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CCN(CC)CCNC(=O)CO/N=C1\C=C\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1
Basic Information
| ChEMBL ID | CHEMBL84955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCKIPTMXBWULFX-PVMWYJNOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
536.0
MW (Da)
2.95
ALogP
9
HBA
3
HBD
133.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2300.0 | nM | 5.64 | Concentration to inhibit growth of v-src-transformed cells (SR-3Y1 cells) after ... | 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