Compound Detail
CHEMBL2425635
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CC(C)(O)[C@H]1CC[C@H](Nc2nccc(-n3ncc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL2425635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSNLSSCFMUKCNV-IYARVYRRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
3.37
ALogP
9
HBA
2
HBD
119.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph... | 23352510 |
| Mitogen-activated protein kinase 9 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph... | 23352510 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 240.0 | nM | 6.62 | Inhibition of JNK in human SW1353 cells assessed as inhibition of TNFalpha-induc... | 23352510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Mitogen-activated protein kinase 9 | 2 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | c-Jun N-terminal kinase, JNK | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Mitogen-activated protein kinase 8 | 1 |
Data from ChEMBL 36 via Core Engine