Compound Detail
CHEMBL4846650
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CC[C@@H]1[C@@H](C)O[C@@](OC)(/C(C)=C/[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)/C=C(\C)[C@@]3(OC)C[C@@H](OC)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1OC
Basic Information
| ChEMBL ID | CHEMBL4846650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRTYBSNXQFTVTP-BPMREDQYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
785.1
MW (Da)
8.87
ALogP
10
HBA
0
HBD
108.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| LNCaP C4-2B CHEMBL4296461 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| NCI-H446 CHEMBL612440 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against human MDA-MB-231 cells | 34225450 |
| MGC-803 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human MGC-803 cells | 34225450 |
| LNCaP C4-2B | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human C42B cells | 34225450 |
| CWR22R | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human 22Rv1 cells | 34225450 |
| NCI-H446 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human H446 cells | 34225450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34225450 | 10.1021/acs.jnatprod.1c00297 | MDA-MB-231 | 1 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | LNCaP C4-2B | 1 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | CWR22R | 1 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | NCI-H446 | 1 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | MGC-803 | 1 |
Data from ChEMBL 36 via Core Engine