Compound Detail
CHEMBL539690
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COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)c4ccc([N+](=O)[O-])cc4)N3[C@@H](C#N)[C@H](C2)N1C
Basic Information
| ChEMBL ID | CHEMBL539690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGUJUXWLFNBTOB-KQWWLPFYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
642.6
MW (Da)
1.91
ALogP
13
HBA
0
HBD
186.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 9.4 | nM | 8.03 | Cytotoxicity against human MDA-MB-435 cells after 3 days by MTT assay | 19457672 |
| HCT-116 | IC50 | = | 26.0 | nM | 7.58 | Cytotoxicity against human HCT116 cells after 3 days by MTT assay | 19457672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19457672 | 10.1016/j.bmc.2009.05.009 | HCT-116 | 1 |
| 19457672 | 10.1016/j.bmc.2009.05.009 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine