Compound Detail
CHEMBL1950303
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O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@@H]4CCOC4)c3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL1950303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBGLGMOPHJQDJB-MGPQQGTHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
3.66
ALogP
8
HBA
3
HBD
97.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of hexa-His-tagged JNK3 expressed in baculoviral system using GST-tag... | 22244937 |
| Mitogen-activated protein kinase 9 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of hexa-His-tagged JNK2 expressed in baculoviral system using GST-tag... | 22244937 |
| Mitogen-activated protein kinase 8 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tag... | 22244937 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of JNK-mediated GST tagged c-Jun phosphorylation in human Jurkat T ce... | 22244937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22244937 | 10.1016/j.bmcl.2011.12.027 | Mitogen-activated protein kinase 8 | 1 |
| 22244937 | 10.1016/j.bmcl.2011.12.027 | Mitogen-activated protein kinase 9 | 1 |
| 22244937 | 10.1016/j.bmcl.2011.12.027 | Mitogen-activated protein kinase 10 | 1 |
| 22244937 | 10.1016/j.bmcl.2011.12.027 | Mitogen-activated protein kinase 14 | 1 |
| 22244937 | 10.1016/j.bmcl.2011.12.027 | c-Jun N-terminal kinase, JNK | 1 |
Data from ChEMBL 36 via Core Engine