Compound Detail
CHEMBL460643
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COC1=CC(=O)C=C(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O
Basic Information
| ChEMBL ID | CHEMBL460643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTCHHUSMSVQHIH-ZOIWCPRRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
342.5
MW (Da)
4.78
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.71 | 4.71 | 19450.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.4 | 4.4 | 39500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 19450.0 | nM | 4.71 | Cytotoxicity against human HeLa cells | 19091557 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 39500.0 | nM | 4.4 | Inhibition of human PTP1B | 19091557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19091557 | 10.1016/j.bmcl.2008.11.068 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 19091557 | 10.1016/j.bmcl.2008.11.068 | Human immunodeficiency virus 1 | 1 |
| 19091557 | 10.1016/j.bmcl.2008.11.068 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine