Compound Detail
CHEMBL96741
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Basic Information
| ChEMBL ID | CHEMBL96741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROKOFZNQCIIJMI-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
293.4
MW (Da)
4.16
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 7.62 | 7.335 | 24.0 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.8 | 6.8 | 160.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of p38 kinase | 15139755 |
| MAP kinase p38 | IC50 | = | 90.0 | nM | 7.05 | In vitro inhibitory concentration against radioligand [3H]SB-202190 binding to C... | 8831759 |
| Mitogen-activated protein kinase 14 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of p38-alpha MAPK by non-radioactive immunosorbent assay | 17323937 |
| Mitogen-activated protein kinase 14 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of human MAPK p38alpha | 20188577 |
| Prostaglandin G/H synthase 1 | IC50 | = | 51000.0 | nM | 4.29 | Inhibitory concentration against Prostaglandin H2 synthase 1 (PGHS-1) from ram s... | 8831759 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory concentration against 5-lipoxygenase in rat RBL-1 cells | 8831759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139755 | 10.1021/jm030543u | MAP kinase p38 | 1 |
| 8831759 | 10.1021/jm960415o | MAP kinase p38 | 1 |
| 8831759 | 10.1021/jm960415o | Mus musculus | 1 |
| 8831759 | 10.1021/jm960415o | Prostaglandin G/H synthase 1 | 1 |
| 8831759 | 10.1021/jm960415o | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 17323937 | 10.1021/jm061097o | Mitogen-activated protein kinase 14 | 1 |
| 17323937 | 10.1021/jm061097o | Mitogen-activated protein kinase 10 | 1 |
| 20188577 | 10.1016/j.bmc.2010.01.070 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine