Compound Detail
CHEMBL4068458
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CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(/C=C(/C)CO)C5=O)C3=O)C=CC(C)(C)O2
Basic Information
| ChEMBL ID | CHEMBL4068458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMEJXXPALFSRHQ-JVALTROYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
5.03
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.52
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.15
Ki 1 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.53 | 4.53 | 29260.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.15 | 4.15 | 70250.0 | 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 | = | 29260.0 | nM | 4.53 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 28318895 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 70250.0 | nM | 4.15 | 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