Compound Detail
CHEMBL3810262
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Basic Information
| ChEMBL ID | CHEMBL3810262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHWHNZUORPFYQI-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
5.30
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.3 | 5.73 | 500.0 | 2 |
| SW480 CHEMBL612544 | IC50 | 5.33 | 5.33 | 4620.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.25 | 5.25 | 5660.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.13 | 5.13 | 7470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 250.0 | nM | 6.6 | Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS... | 37683361 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate... | 28522265 |
| SW480 | IC50 | = | 4620.0 | nM | 5.33 | Cytotoxicity against human SW480 cells assessed as reduction in cell viability a... | 28522265 |
| HepG2 | IC50 | = | 5660.0 | nM | 5.25 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 28522265 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherich... | 32196343 |
| MCF7 | IC50 | = | 7470.0 | nM | 5.13 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 28522265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28522265 | 10.1016/j.bmc.2017.05.009 | MCF7 | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | SW480 | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | HepG2 | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | L02 | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | HEK-293T | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 26841168 | 10.1021/acs.jnatprod.5b00877 | Influenza A virus | 1 |
| 26841168 | 10.1021/acs.jnatprod.5b00877 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | RAW264.7 | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | Unchecked | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | Mushroom tyrosinase | 1 |
| 28835349 | 10.1016/j.bmc.2017.08.018 | Nuclear factor erythroid 2-related factor 2 | 1 |
| 32196343 | 10.1021/acs.jnatprod.9b00262 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 37683361 | 10.1016/j.ejmech.2023.115791 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine