Compound Detail
CHEMBL494111
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C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL494111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DICFMPCEXYENLE-OGHVSZAPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
5.39
ALogP
4
HBA
3
HBD
94.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of human recombinant PTP1B after 30 mins | 18798681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18798681 | 10.1021/np800298w | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine