Compound Detail
CHEMBL558886
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Basic Information
| ChEMBL ID | CHEMBL558886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVLAGCKOEKBSNY-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
5.49
ALogP
8
HBA
3
HBD
131.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.82 | 5.715 | 1500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of PTP1B (1 to 298 residues) (unknown origin) using p-nitrophenylphos... | 29878768 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 2480.0 | nM | 5.61 | Inhibition of PTP1B | 19362837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19362837 | 10.1016/j.bmcl.2009.03.108 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 28079378 | 10.1021/acs.jnatprod.6b00831 | Porphyromonas gingivalis | 2 |
| 28079378 | 10.1021/acs.jnatprod.6b00831 | Streptococcus mutans | 2 |
| 28079378 | 10.1021/acs.jnatprod.6b00831 | Candida albicans | 1 |
| 29878768 | 10.1021/acs.jnatprod.8b00227 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine