Compound Detail
CHEMBL313595
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C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@H]2C[C@H](O)C1=CC(=O)OC1O
Basic Information
| ChEMBL ID | CHEMBL313595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCSBHMAHHNSGRQ-JOXOKIMPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
388.6
MW (Da)
4.67
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SBC-5 CHEMBL614896 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| M-phase inducer phosphatase 1 CHEMBL3775 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| M-phase inducer phosphatase 2 CHEMBL4804 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SBC-5 | IC50 | = | 4400.0 | nM | 5.36 | The compound was tested for its inhibitory activity against SBC-5 human lung can... | 11086732 |
| M-phase inducer phosphatase 1 | IC50 | = | 15000.0 | nM | 4.82 | The compound was tested for its inhibitory activity against Cell division cycle ... | 11086732 |
| M-phase inducer phosphatase 2 | IC50 | = | 27000.0 | nM | 4.57 | The compound was tested for its inhibitory activity against Cell division cycle ... | 11086732 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11086732 | 10.1016/s0960-894x(00)00527-8 | M-phase inducer phosphatase 1 | 1 |
| 11086732 | 10.1016/s0960-894x(00)00527-8 | M-phase inducer phosphatase 2 | 1 |
| 11086732 | 10.1016/s0960-894x(00)00527-8 | SBC-5 | 1 |
Data from ChEMBL 36 via Core Engine