Compound Detail
CHEMBL386429
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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)C3CC5C=CC3C5)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)C3CC5C=CC3C5)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL386429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYIGLVQSOLZRLA-HUOIJWEHSA-N |
| Parent Compound | CHEMBL2096915 |
| Active Moiety | CHEMBL2096915 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
4.17
ALogP
9
HBA
0
HBD
98.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.33
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 468.0 | nM | 6.33 | In vitro cytotoxicity against the P-388 (from DBA/2 mouse) neoplastic cell line | 14980682 |
| A549 | IC50 | = | 468.0 | nM | 6.33 | In vitro cytotoxicity against the A-549 (human lung carcinoma) neoplastic cell l... | 14980682 |
| HT-29 | IC50 | = | 468.0 | nM | 6.33 | In vitro cytotoxicity against the HT-29 (human colon carcinoma) neoplastic cell ... | 14980682 |
| SK-MEL-28 | IC50 | = | 468.0 | nM | 6.33 | In vitro cytotoxicity against MEL-28 (human malign melanoma) neoplastic cell lin... | 14980682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980682 | 10.1016/j.bmcl.2003.12.039 | P388 | 1 |
| 14980682 | 10.1016/j.bmcl.2003.12.039 | A549 | 1 |
| 14980682 | 10.1016/j.bmcl.2003.12.039 | HT-29 | 1 |
| 14980682 | 10.1016/j.bmcl.2003.12.039 | SK-MEL-28 | 1 |
Data from ChEMBL 36 via Core Engine