Compound Detail
CHEMBL2071240
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CCOC(=O)[C@H](CCSC)NC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O
Basic Information
| ChEMBL ID | CHEMBL2071240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKMRQUQJRGCALL-ZBFHGGJFSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
3.88
ALogP
7
HBA
2
HBD
92.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.89
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against human K562 cells after 48 hrs by SRB assay | 22858298 |
| HCT-15 | IC50 | = | 13800.0 | nM | 4.86 | Cytotoxicity against human HCT15 cells after 48 hrs by SRB assay | 22858298 |
| SK-LU-1 | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human SKLU1 cells after 48 hrs by SRB assay | 22858298 |
| Brain | IC50 | = | 20250.0 | nM | 4.69 | Antioxidant activity in Wistar rat brain homogenates assessed as inhibition of l... | 22858298 |
| PC-3 | IC50 | = | 65420.0 | nM | 4.18 | Cytotoxicity against human PC3 cells after 48 hrs by SRB assay | 22858298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22858298 | 10.1016/j.bmc.2012.07.027 | Brain | 9 |
| 22858298 | 10.1016/j.bmc.2012.07.027 | PC-3 | 1 |
| 22858298 | 10.1016/j.bmc.2012.07.027 | K562 | 1 |
| 22858298 | 10.1016/j.bmc.2012.07.027 | HCT-15 | 1 |
| 22858298 | 10.1016/j.bmc.2012.07.027 | SK-LU-1 | 1 |
Data from ChEMBL 36 via Core Engine