Compound Detail
CHEMBL4228836
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CCOC(=O)c1csc([C@H](Cc2ccccc2)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL4228836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJHDBPREXVBAOP-YZFYAKCFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
857.2
MW (Da)
5.37
ALogP
11
HBA
2
HBD
159.7
PSA (Ų)
0.14
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 10.62 | 10.62 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 0.024 | nM | 10.62 | Cytotoxicity against human SKOV3 cells after 2 days by cell titer 96 aqueous one... | 29454703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29454703 | 10.1016/j.bmc.2018.02.011 | SK-OV-3 | 1 |
| 29454703 | 10.1016/j.bmc.2018.02.011 | No relevant target | 1 |
| 29454703 | 10.1016/j.bmc.2018.02.011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine