Compound Detail
CHEMBL3632912
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O=C(Cn1cc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2cccc3cccnc23)nn1)Nc1ccc(C(=O)O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL3632912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCWXIEBVWMNMSQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
847.9
MW (Da)
5.74
ALogP
12
HBA
5
HBD
245.4
PSA (Ų)
0.08
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.44
Ki 1 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.74 | 5.74 | 1830.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Receptor-type tyrosine-protein phosphatase S CHEMBL2396508 | IC50 | 4.81 | 4.81 | 15600.0 | 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 | = | 1830.0 | nM | 5.74 | Competitive inhibition of GST-tagged PTP1B (unknown origin) by plate reader anal... | 26396684 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of GST-tagged PTP1B (unknown origin) by plate reader analysis using D... | 26396684 |
| Receptor-type tyrosine-protein phosphatase S | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of GST-tagged PTP-sigma (unknown origin) by plate reader analysis usi... | 26396684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26396684 | 10.1021/acsmedchemlett.5b00171 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
| 26396684 | 10.1021/acsmedchemlett.5b00171 | Receptor-type tyrosine-protein phosphatase S | 2 |
| 26396684 | 10.1021/acsmedchemlett.5b00171 | Unchecked | 2 |
| 26396684 | 10.1021/acsmedchemlett.5b00171 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 26396684 | 10.1021/acsmedchemlett.5b00171 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 26396684 | 10.1021/acsmedchemlett.5b00171 | Dual specificity protein phosphatase 22 | 1 |
| 26396684 | 10.1021/acsmedchemlett.5b00171 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 26396684 | 10.1021/acsmedchemlett.5b00171 | CHO | 1 |
Data from ChEMBL 36 via Core Engine