Compound Detail
CHEMBL4093985
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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)CCCCCC)[C@@H](CCO)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL4093985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONGSLGFACDWAIV-AIXVFPKLSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
2.35
ALogP
6
HBA
4
HBD
133.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.31
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.54 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 4860.0 | nM | 5.31 | Cytotoxicity against human K562 cells measured after 72 hrs by MTT assay | 28075592 |
| MCF7 | IC50 | = | 9170.0 | nM | 5.04 | Cytotoxicity against human MCF7 cells incubated for 72 hrs under hypoxic conditi... | 28075592 |
| MCF7 | IC50 | = | 12330.0 | nM | 4.91 | Cytotoxicity against human MCF7 cells incubated for 72 hrs under normoxic condit... | 28075592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28075592 | 10.1021/acs.jmedchem.6b01745 | MCF7 | 3 |
| 28075592 | 10.1021/acs.jmedchem.6b01745 | K562 | 1 |
| 28075592 | 10.1021/acs.jmedchem.6b01745 | Staphylococcus aureus | 1 |
| 28075592 | 10.1021/acs.jmedchem.6b01745 | Plasma | 1 |
| 28075592 | 10.1021/acs.jmedchem.6b01745 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine