Compound Detail
CHEMBL193494
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O=C(CO)N[C@H](CNc1cc(-c2ccncc2)c(-c2cccc3ccccc23)nn1)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL193494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOGRULKHEPMDAT-DEOSSOPVSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
4.49
ALogP
6
HBA
3
HBD
100.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.18
IC50 1 meas. best 6.18
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 65.9 | nM | 7.18 | Inhibitory activity against mitogen-activated protein kinase p38 | 15837335 |
| Unchecked | Ki | = | 211.0 | nM | 6.68 | Inhibitory activity against c-Jun N-terminal kinase 3 (JNK3) | 15837335 |
| THP-1 | IC50 | = | 661.0 | nM | 6.18 | Inhibitory concentration against TNF-alpha production in THP-1 cells | 15837335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15837335 | 10.1016/j.bmcl.2005.02.010 | Unchecked | 2 |
| 15837335 | 10.1016/j.bmcl.2005.02.010 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine