Compound Detail
CHEMBL4558646
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Basic Information
| ChEMBL ID | CHEMBL4558646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCUDIDGNSWYWHQ-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
4.30
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.38
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
| Phosphotyrosine protein phosphatase CHEMBL4295521 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
| GroEL/GroES CHEMBL4106139 | IC50 | 4.2 | 4.2 | 63000.0 | 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 | = | 42000.0 | nM | 4.38 | Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... | 31047750 |
| Tyrosine-protein phosphatase non-receptor type 5 | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... | 31047750 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 53000.0 | nM | 4.28 | Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... | 31047750 |
| Phosphotyrosine protein phosphatase | IC50 | = | 61000.0 | nM | 4.21 | Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... | 31047750 |
| GroEL/GroES | IC50 | = | 63000.0 | nM | 4.2 | Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... | 31047750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Mycobacterium tuberculosis | 2 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Unchecked | 2 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | GroEL/GroES | 2 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Phosphotyrosine protein phosphatase | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Tyrosine-protein phosphatase non-receptor type 5 | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Malate dehydrogenase, mitochondrial | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | HSP60/HSP10 | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine