Compound Detail
CHEMBL302819
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COc1cc2c(cc1OCCCCCC(=O)N1CC(C)c3c1cc(O)c1ccccc31)N=C[C@@H]1CCCN1C2=O
Basic Information
| ChEMBL ID | CHEMBL302819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJWQERHWYHWFFK-LBAQZLPGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
5.96
ALogP
6
HBA
1
HBD
91.7
PSA (Ų)
0.36
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.08
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| EMT6 | IC50 | = | 840.0 | nM | 6.08 | In vitro cellular toxicity against murine mammary carcinoma EMT6 cell line after... | 12747786 |
| SK-OV-3 | IC50 | = | 2100.0 | nM | 5.68 | In vitro cellular toxicity against human ovarian carcinoma SKOV3 cell line after... | 12747786 |
| UV4 | IC50 | = | 2500.0 | nM | 5.6 | In vitro cellular toxicity against chinese hamster UV4 cell line after 4 hr of c... | 12747786 |
| CHO-AA8 | IC50 | = | 4500.0 | nM | 5.35 | In vitro cellular toxicity against chinese hamster AA8 cell line after 4 hr of c... | 12747786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747786 | 10.1021/jm020526p | CHO-AA8 | 1 |
| 12747786 | 10.1021/jm020526p | UV4 | 1 |
| 12747786 | 10.1021/jm020526p | EMT6 | 1 |
| 12747786 | 10.1021/jm020526p | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine