Compound Detail
CHEMBL464651
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Basic Information
| ChEMBL ID | CHEMBL464651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFBUNOKEKXMSCV-UYYPKTQPSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
6.16
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.43
EC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 CHEMBL5845 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Glycine receptor subunit alpha-3 CHEMBL1075092 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 | EC50 | = | 1200.0 | nM | 5.92 | Agonist activity at human recombinant alpha 1 GlyR expressed in HEK293 cells ass... | 20346682 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of full length recombinant N-terminal GST-tagged human TCPTP expresse... | 28189419 |
| Glycine receptor subunit alpha-3 | IC50 | = | 7000.0 | nM | 5.16 | Antagonist activity at human recombinant alpha 3 GlyR expressed in HEK293 cells ... | 20346682 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 28189419 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of human CD45 cytoplasmic domain (584 to 1281 residues) expressed in ... | 28189419 |
| Dual specificity protein phosphatase 3 | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of human VHR expressed in Escherichia coli using pNPP as substrate pr... | 28189419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20346682 | 10.1016/j.bmc.2010.03.002 | Glycine receptor subunit alpha-1 | 4 |
| 20346682 | 10.1016/j.bmc.2010.03.002 | Glycine receptor subunit alpha-3 | 2 |
| 28189419 | 10.1016/j.bmcl.2017.01.071 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 28189419 | 10.1016/j.bmcl.2017.01.071 | Unchecked | 2 |
| - | 10.1021/np50060a047 | Human alphaherpesvirus 1 | 1 |
| - | 10.1021/np50060a047 | Poliovirus 1 | 1 |
| 20346682 | 10.1016/j.bmc.2010.03.002 | Glycine receptor subunit alpha-2 | 1 |
| 28189419 | 10.1016/j.bmcl.2017.01.071 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 28189419 | 10.1016/j.bmcl.2017.01.071 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 28189419 | 10.1016/j.bmcl.2017.01.071 | Dual specificity protein phosphatase 3 | 1 |
| 28189419 | 10.1016/j.bmcl.2017.01.071 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine