Compound Detail
CHEMBL3746974
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CC(C)=CCC[C@](C)(NC(=O)N[C@@](C)(CCC=C(C)C)[C@H]1CC=C(C)CC1)[C@H]1CC=C(C)CC1
Basic Information
| ChEMBL ID | CHEMBL3746974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIZGCAHJGCFPJI-QMMMHVTISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
468.8
MW (Da)
8.79
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.72 | 5.72 | 1900.0 | 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 | = | 1900.0 | nM | 5.72 | Inhibition of recombinant human PTP1B using pNPP as substrate incubated for 10 m... | 26711144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26711144 | 10.1016/j.bmcl.2015.12.022 | Tyrosine-protein phosphatase non-receptor type 1 | 4 |
| 26711144 | 10.1016/j.bmcl.2015.12.022 | ADMET | 2 |
| 27720294 | 10.1016/j.bmcl.2016.09.053 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine