Compound Detail
CHEMBL4781365
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Basic Information
| ChEMBL ID | CHEMBL4781365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQEPWBMWFIVRPS-ZGSHZZHUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
264.2
MW (Da)
-2.88
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.29 | 5.265 | 5140.0 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 4.38 | 4.38 | 41940.0 | 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 | = | 5140.0 | nM | 5.29 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 32738350 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 ... | 32738350 |
| RAW264.7 | IC50 | = | 41940.0 | nM | 4.38 | Antiinflammatory activity against mouse RAW 264.7 cells assessed as inhibition o... | 33223464 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33223464 | 10.1016/j.bmc.2020.115854 | RAW264.7 | 2 |
| 32738350 | 10.1016/j.ejmech.2020.112508 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 32738350 | 10.1016/j.ejmech.2020.112508 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 32738350 | 10.1016/j.ejmech.2020.112508 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
Data from ChEMBL 36 via Core Engine