Compound Detail
CHEMBL4647377
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Basic Information
| ChEMBL ID | CHEMBL4647377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJCWXIZZPNBYHI-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
333.3
MW (Da)
3.13
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphotyrosine protein phosphatase CHEMBL4295521 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Triple specificity protein phosphatase PtpB CHEMBL6066201 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.53 | 4.53 | 29500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphotyrosine protein phosphatase | IC50 | = | 53.0 | nM | 7.28 | Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21... | 32787087 |
| Triple specificity protein phosphatase PtpB | IC50 | = | 53.0 | nM | 7.28 | Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... | - |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 29500.0 | nM | 4.53 | Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-... | 32787087 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 29500.0 | nM | 4.53 | Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787087 | 10.1021/acs.jmedchem.0c00302 | Phosphotyrosine protein phosphatase | 1 |
| 32787087 | 10.1021/acs.jmedchem.0c00302 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 32787087 | 10.1021/acs.jmedchem.0c00302 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32787087 | 10.1021/acs.jmedchem.0c00302 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
Data from ChEMBL 36 via Core Engine