Compound Detail
CHEMBL309540
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COC(=O)[C@@H]1C(/C=N/Nc2ccccc2)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
Basic Information
| ChEMBL ID | CHEMBL309540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYEXTBUMUZVCJI-GEGAVUNTSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
4.86
ALogP
9
HBA
1
HBD
96.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.41
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 39.0 | nM | 7.41 | Antineoplastic activity against HT-29 (human colon carcinoma) cell line. | - |
| A549 | IC50 | = | 970.0 | nM | 6.01 | Antineoplastic activity against A-549 (human lung carcinoma) cell line. | - |
| P388 | IC50 | = | 1940.0 | nM | 5.71 | Antineoplastic activity against P-388 (murine leukemia) cell line. | - |
| CV-1 | IC50 | = | 1940.0 | nM | 5.71 | Antineoplastic activity against CV-1 (monkey kidney fibroblast) cell line. | - |
| SK-MEL-28 | IC50 | = | 4840.0 | nM | 5.32 | Antineoplastic activity against MEL-28 human melanoma carcinoma cell cultures | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00432-S | P388 | 1 |
| - | 10.1016/0960-894X(95)00432-S | A549 | 1 |
| - | 10.1016/0960-894X(95)00432-S | HT-29 | 1 |
| - | 10.1016/0960-894X(95)00432-S | SK-MEL-28 | 1 |
| - | 10.1016/0960-894X(95)00432-S | CV-1 | 1 |
| - | 10.1016/0960-894X(95)00432-S | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine