Compound Detail
CHEMBL3264561
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CC(=O)N/C(=C\c1ccoc1)C(=O)N[C@H](C(=O)N[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3264561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGHVJPDPTVUQGL-YFWAXGHASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.46
ALogP
5
HBA
4
HBD
137.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 6.81 | 6.81 | 155.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 155.4 | nM | 6.81 | Cytotoxicity against human KB cells assessed as inhibition of cell growth after ... | 24745968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24745968 | 10.1016/j.bmcl.2014.03.091 | KB | 1 |
| 24745968 | 10.1016/j.bmcl.2014.03.091 | HepG2 | 1 |
| 24745968 | 10.1016/j.bmcl.2014.03.091 | NON-PROTEIN TARGET | 1 |
| 24745968 | 10.1016/j.bmcl.2014.03.091 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine