Compound Detail
CHEMBL4290783
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CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](I)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
Basic Information
| ChEMBL ID | CHEMBL4290783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUIYIIBLGTYGBD-PNJOURQRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
598.5
MW (Da)
3.75
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RPMI-8226 CHEMBL614882 | IC50 | 6.05 | 6.05 | 889.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RPMI-8226 | IC50 | = | 889.0 | nM | 6.05 | Antiproliferative activity against human RPMI 8226 cells assessed as reduction i... | 34445874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29537263 | 10.1021/acs.jnatprod.7b00918 | HEK-293T | 1 |
| 34445874 | 10.1021/acs.jnatprod.1c00446 | Unchecked | 1 |
| 34445874 | 10.1021/acs.jnatprod.1c00446 | RPMI-8226 | 1 |
| 34445874 | 10.1021/acs.jnatprod.1c00446 | MM1.S | 1 |
Data from ChEMBL 36 via Core Engine