Compound Detail
CHEMBL4090412
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CO[C@@H]1C2C(=O)c3c(O)c4c(c(CC=C(C)C)c3O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(C/C=C(/C)C(=O)O)OC2(C)C)OC(C)(C)C=C4
Basic Information
| ChEMBL ID | CHEMBL4090412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWPUDSYPVZVGNW-FVFQGOTJSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
5.22
ALogP
8
HBA
2
HBD
128.6
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.35
Ki 1 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.76 | 5.76 | 1750.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.35 | 5.35 | 4440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 1750.0 | nM | 5.76 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 28318895 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 4440.0 | nM | 5.35 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 28318895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28318895 | 10.1016/j.bmc.2017.03.010 | Tyrosine-protein phosphatase non-receptor type 1 | 4 |
Data from ChEMBL 36 via Core Engine