Compound Detail
CHEMBL1722719
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
COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL1722719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIOSFXSVRSOZQF-SRZZPIQSSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
556.0
MW (Da)
5.73
ALogP
7
HBA
2
HBD
113.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236 | IC50 | 5.55 | 5.55 | 2810.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 5.42 | 5.42 | 3810.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 4.91 | 4.66 | 12200.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 12 | IC50 | = | 2810.0 | nM | 5.55 | PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... | - |
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 3810.0 | nM | 5.42 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 12200.0 | nM | 4.91 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 14600.0 | nM | 4.84 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 20400.0 | nM | 4.69 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 62800.0 | nM | 4.2 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... | - |
Data from ChEMBL 36 via Core Engine