Compound Detail
CHEMBL3234469
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CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
Basic Information
| ChEMBL ID | CHEMBL3234469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHDXNRZAYHPFMX-OBQFDWBNSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.14
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.29 | 5.105 | 5090.0 | 2 |
| DU-145 CHEMBL613508 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of hedgehog/GLI1-mediated transcriptional activity in human HaCaT cel... | 26169123 |
| NON-PROTEIN TARGET | IC50 | = | 5090.0 | nM | 5.29 | Cytotoxicity against human NCI-H929 cells after 3 days by Alamar blue assay | 24625088 |
| DU-145 | IC50 | = | 10600.0 | nM | 4.97 | Cytotoxicity against human DU145 cells after 24 hrs by FMCA | 26169123 |
| NON-PROTEIN TARGET | IC50 | = | 11900.0 | nM | 4.92 | Cytotoxicity against human PANC1 cells after 24 hrs by FMCA | 26169123 |
| MCF7 | IC50 | = | 22600.0 | nM | 4.65 | Cytotoxicity against human MCF7 cells after 24 hrs by FMCA | 26169123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24625088 | 10.1021/jm401279n | NON-PROTEIN TARGET | 1 |
| 24625088 | 10.1021/jm401279n | Heat shock 70 kDa protein 6 | 1 |
| 26169123 | 10.1016/j.bmcl.2015.06.081 | DU-145 | 1 |
| 26169123 | 10.1016/j.bmcl.2015.06.081 | NON-PROTEIN TARGET | 1 |
| 26169123 | 10.1016/j.bmcl.2015.06.081 | Unchecked | 1 |
| 26169123 | 10.1016/j.bmcl.2015.06.081 | MCF7 | 1 |
| 26169123 | 10.1016/j.bmcl.2015.06.081 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine