Compound Detail
CHEMBL3963181
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COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccsc2)cs1
Basic Information
| ChEMBL ID | CHEMBL3963181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RESHFVSZEOKBMM-VXKWHMMOSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
586.7
MW (Da)
4.45
ALogP
8
HBA
4
HBD
146.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase beta CHEMBL2706 | IC50 | 10.05 | 10.05 | 0.1 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase beta | IC50 | = | 0.09 | nM | 10.05 | Inhibition of recombinant HPTPbeta (unknown origin) preincubated for 10 mins fol... | - |
| Receptor-type tyrosine-protein phosphatase beta | IC50 | = | 0.09 | nM | 10.05 | HPTP Assay: HPTP-β inhibition can be tested by any method chosen by the formulat... | - |
| Receptor-type tyrosine-protein phosphatase beta | IC50 | = | 0.09 | nM | 10.05 | Inhibitory Activity Assay: Non-limiting examples of the HPTP-β IC50 (μM) activit... | - |
| Receptor-type tyrosine-protein phosphatase beta | IC50 | = | 0.09 | nM | 10.05 | Inhibitory Activity Assay: Non-limiting examples of the HPTPβ IC50 (μM) activity... | - |
| Receptor-type tyrosine-protein phosphatase beta | IC50 | = | 0.09 | nM | 10.05 | Inhibitory Activity to HPTP-β: Non-limiting examples of the HPTP-β IC50(μM) acti... | - |
Data from ChEMBL 36 via Core Engine