Compound Detail
CHEMBL4059800
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC1=C2C(=O)c3c(O)c4c(c(CC=C(C)C)c3O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(CC=C(C)C)OC2(C)C)O[C@](C)(CCC=C(C)C)C=C4
Basic Information
| ChEMBL ID | CHEMBL4059800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFFBVIKOAPENTD-VXNUOTEQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
628.8
MW (Da)
8.15
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.89
Ki 1 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.36 | 5.36 | 4380.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.89 | 4.89 | 12790.0 | 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 | = | 4380.0 | nM | 5.36 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 28318895 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 12790.0 | nM | 4.89 | 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