Compound Detail
CHEMBL2425632
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CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CC[C@@H](F)C3)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL2425632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLJKGPIWOOUPAJ-NJDAHSKKSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
3.78
ALogP
8
HBA
1
HBD
106.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 175.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph... | 23352510 |
| Mitogen-activated protein kinase 9 | IC50 | = | 64.0 | nM | 7.19 | Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph... | 23352510 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 590.0 | nM | 6.23 | 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 | Liver microsomes | 1 |
| 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