Compound Detail
CHEMBL288817
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COCc1ccc2c(c1)c1c3c(c4c5cc(COC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
Basic Information
| ChEMBL ID | CHEMBL288817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDAFGVXLBFQEJH-OJXBSAKDSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
3.95
ALogP
9
HBA
2
HBD
113.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 10 CHEMBL2873 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Protein kinase C (PKC) CHEMBL2094266 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 11 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Mixed lineage kinase 3 (MLK3) | 11755341 |
| Mitogen-activated protein kinase kinase kinase 9 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of Mixed lineage kinase 1 (MLK1) | 11755341 |
| Mitogen-activated protein kinase kinase kinase 10 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of Mixed lineage kinase 2(MLK2) | 11755341 |
| High affinity nerve growth factor receptor | IC50 | = | 270.0 | nM | 6.57 | Inhibition of NGF high affinity receptor tyrosine kinase TrkA | 11755341 |
| Protein kinase C (PKC) | IC50 | = | 450.0 | nM | 6.35 | 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