Compound Detail
CHEMBL4064863
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C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H]([C@@H](C)CCC)[C@@H](CCOCc2ccc(OC)cc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL4064863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWSNICBWHUWKKN-MJUUUCHVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
3.41
ALogP
7
HBA
3
HBD
132.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 4.86 | 4.86 | 13690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 13690.0 | nM | 4.86 | Cytotoxicity against human K562 cells measured after 72 hrs by MTT assay | 28075592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28075592 | 10.1021/acs.jmedchem.6b01745 | K562 | 1 |
| 28075592 | 10.1021/acs.jmedchem.6b01745 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine