Compound Detail
CHEMBL86406
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C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)C[C@H](O)C1=CC(=O)OC1O
Basic Information
| ChEMBL ID | CHEMBL86406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOYRNJIWPUZFBJ-XYKHQQLUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.6
MW (Da)
5.06
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| SBC-5 CHEMBL614896 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| M-phase inducer phosphatase 1 CHEMBL3775 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| M-phase inducer phosphatase 2 CHEMBL4804 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 1000.0 | nM | 6.0 | The compound was tested for its inhibitory activity against HL-60 human leukemia... | 11086732 |
| SBC-5 | IC50 | = | 1300.0 | nM | 5.89 | The compound was tested for its inhibitory activity against SBC-5 human lung can... | 11086732 |
| M-phase inducer phosphatase 1 | IC50 | = | 13000.0 | nM | 4.89 | The compound was tested for its inhibitory activity against Cell division cycle ... | 11086732 |
| M-phase inducer phosphatase 2 | IC50 | = | 18000.0 | nM | 4.75 | 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 |
| 11086732 | 10.1016/s0960-894x(00)00527-8 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine