Compound Detail
CHEMBL4853217
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COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=C(SC)C1=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL4853217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGLOPHLGVPTCBN-WUNXPXPTSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
3.10
ALogP
10
HBA
3
HBD
163.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP C4-2B CHEMBL4296461 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| NCI-H446 CHEMBL612440 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP C4-2B | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human C42B cells | 34225450 |
| CWR22R | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against human 22Rv1 cells | 34225450 |
| NCI-H446 | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human H446 cells | 34225450 |
| MDA-MB-231 | IC50 | = | 5200.0 | nM | 5.28 | Cytotoxicity against human MDA-MB-231 cells | 34225450 |
| MGC-803 | IC50 | = | 7900.0 | nM | 5.1 | Cytotoxicity against human MGC-803 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