Compound Detail
CHEMBL3326014
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CC[C@@]1(OC(=O)CCCCCCCCC(=O)OCCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL3326014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCKFPRDYSJQJDN-UUTUCBGJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
901.2
MW (Da)
13.95
ALogP
9
HBA
0
HBD
113.8
PSA (Ų)
0.03
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.98 | 4.84 | 10500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 10500.0 | nM | 4.98 | Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay | 25084144 |
| MCF7 | IC50 | = | 20100.0 | nM | 4.7 | Cytotoxicity against human MCF7 cells in presence of 10 mM DTT after 48 hrs by S... | 25084144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25084144 | 10.1016/j.ejmech.2014.07.035 | No relevant target | 10 |
| 25084144 | 10.1016/j.ejmech.2014.07.035 | MCF7 | 2 |
| 25084144 | 10.1016/j.ejmech.2014.07.035 | Serum | 1 |
| 25084144 | 10.1016/j.ejmech.2014.07.035 | A549 | 1 |
Data from ChEMBL 36 via Core Engine