Compound Detail
CHEMBL288816
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSC(C)C)cc3c3c4c(c5c6cc(CSC(C)C)ccc6n2c5c31)C(=O)NC4
Basic Information
| ChEMBL ID | CHEMBL288816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIHPNVHZKXZMMW-DBGXEVAWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
643.8
MW (Da)
6.94
ALogP
9
HBA
2
HBD
94.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 10 CHEMBL2873 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Protein kinase C (PKC) CHEMBL2094266 | IC50 | 6.01 | 6.01 | 980.0 | 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 | = | 31.0 | nM | 7.51 | Inhibition of Mixed lineage kinase 3 (MLK3) | 11755341 |
| Mitogen-activated protein kinase kinase kinase 9 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of Mixed lineage kinase 1 (MLK1) | 11755341 |
| Mitogen-activated protein kinase kinase kinase 10 | IC50 | = | 89.0 | nM | 7.05 | Inhibition of Mixed lineage kinase 2(MLK2) | 11755341 |
| Protein kinase C (PKC) | IC50 | = | 980.0 | nM | 6.01 | 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