Compound Detail
CHEMBL1327648
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COc1ccc(CN2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)SC2=S)cc1
Basic Information
| ChEMBL ID | CHEMBL1327648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USOVNWYDGHTMKI-JAIQZWGSSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
486.0
MW (Da)
5.71
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.48
EC50 1 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 6.48 | 6.48 | 331.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.81 | 5.81 | 1557.9 | 1 |
| Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236 | IC50 | 5.5 | 5.5 | 3130.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 5.05 | 4.7 | 8930.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 4.81 | 4.81 | 15400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 331.0 | nM | 6.48 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 1557.94 | nM | 5.81 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Tyrosine-protein phosphatase non-receptor type 12 | IC50 | = | 3130.0 | nM | 5.5 | PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 8930.0 | nM | 5.05 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... | - |
| Unchecked | EC50 | = | 15400.0 | nM | 4.81 | PUBCHEM_BIOASSAY: HCS for Compounds that Up-Regulate Insulin Promoter Activity i... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 44500.0 | nM | 4.35 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... | - |
Data from ChEMBL 36 via Core Engine