Compound Detail
CHEMBL36891
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CCSCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
Basic Information
| ChEMBL ID | CHEMBL36891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYFDGRJCBMWOKJ-RIGQTMPJSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
4.91
ALogP
8
HBA
2
HBD
94.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 10 CHEMBL2873 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Protein kinase C (PKC) CHEMBL2094266 | IC50 | 6.65 | 6.65 | 222.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 9 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of Mixed lineage kinase 1 (MLK1) | 11755341 |
| Mitogen-activated protein kinase kinase kinase 11 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of Mixed lineage kinase 3 (MLK3) | 11755341 |
| Mitogen-activated protein kinase kinase kinase 10 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of Mixed lineage kinase 2(MLK2) | 11755341 |
| Protein kinase C (PKC) | IC50 | = | 222.0 | nM | 6.65 | Inhibition of protein kinase C (PKC) from rat brain homogenate | 11755341 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11755341 | 10.1016/s0960-894x(01)00690-4 | Mitogen-activated protein kinase kinase kinase 9 | 1 |
| 11755341 | 10.1016/s0960-894x(01)00690-4 | Mitogen-activated protein kinase kinase kinase 10 | 1 |
| 11755341 | 10.1016/s0960-894x(01)00690-4 | Mitogen-activated protein kinase kinase kinase 11 | 1 |
| 11755341 | 10.1016/s0960-894x(01)00690-4 | Protein kinase C (PKC) | 1 |
| 11755341 | 10.1016/s0960-894x(01)00690-4 | High affinity nerve growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine