Compound Detail
CHEMBL447610
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CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL447610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMJMTWXDWFWZHV-OBTWUPKTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
3.29
ALogP
8
HBA
4
HBD
141.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 540.0 | nM | 6.27 | Cytotoxicity against human HT-29 cells after 3 days by sulforhodamine B assay | 22239601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640532 | 10.1021/np0303106 | MCF7 | 1 |
| 14640532 | 10.1021/np0303106 | NCI-H460 | 1 |
| 14640532 | 10.1021/np0303106 | SF-268 | 1 |
| 22239601 | 10.1021/np200879p | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine