Compound Detail
CHEMBL495290
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CC(=O)N1CCN(c2nncc3cc(-c4c(C)ccc5c(NC6CC6)noc45)ccc23)[C@@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL495290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMURFNLBNNBFQO-INIZCTEOSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
4.38
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Ki 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| THP-1 CHEMBL614245 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Blood CHEMBL613416 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of LPS-induced TNFalpha production in human THP1 cells after 3 hrs | 18817364 |
| Mitogen-activated protein kinase 14 | Ki | = | 0.8 | nM | 9.1 | Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphoryla... | 18817364 |
| Blood | IC50 | = | 1.4 | nM | 8.85 | Inhibition of TNF-induced IL8 production in human whole blood | 18817364 |
| Cytochrome P450 3A4 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of CYP3A4 in human liver microsomes | 18817364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18817364 | 10.1021/jm8005405 | Mitogen-activated protein kinase 14 | 1 |
| 18817364 | 10.1021/jm8005405 | THP-1 | 1 |
| 18817364 | 10.1021/jm8005405 | Blood | 1 |
| 18817364 | 10.1021/jm8005405 | Cytochrome P450 3A4 | 1 |
| 18817364 | 10.1021/jm8005405 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine