Compound Detail
CHEMBL3585680
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O=C1C[C@@H](c2cc(-c3c(O)ccc4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)cc2O)Oc2cc(O)cc(O)c21
Basic Information
| ChEMBL ID | CHEMBL3585680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUSRWWZUFIFHHW-SANMLTNESA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
5.07
ALogP
10
HBA
6
HBD
177.9
PSA (Ų)
0.18
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.01
Ki 1 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.98 | 4.98 | 10400.0 | 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 | = | 9800.0 | nM | 5.01 | Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for ... | 25907369 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 10400.0 | nM | 4.98 | Uncompetitive inhibition of human recombinant PTP1B using p-NPP as substrate pre... | 25907369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25907369 | 10.1016/j.bmc.2015.04.007 | Tyrosine-protein phosphatase non-receptor type 1 | 4 |
| 25907369 | 10.1016/j.bmc.2015.04.007 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine