Compound Detail
CHEMBL4865631
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COC(=O)[C@@]1(O)C(OC)=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)N[C@@H]1C2=O
Basic Information
| ChEMBL ID | CHEMBL4865631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIHYGRHIKUCIRI-KTTRJUEPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
1.23
ALogP
11
HBA
4
HBD
192.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H446 CHEMBL612440 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H446 | IC50 | = | 2900.0 | nM | 5.54 | 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