Compound Detail
CHEMBL38338
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COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSCCN(C)C)cc3c3c4c(c5c6cc(CSCCN(C)C)ccc6n2c5c31)C(=O)NC4
Basic Information
| ChEMBL ID | CHEMBL38338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXLLDBDHYSZSQP-ZTALTGERSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
701.9
MW (Da)
5.24
ALogP
11
HBA
2
HBD
101.2
PSA (Ų)
0.14
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708 | IC50 | 6.91 | 6.91 | 123.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Protein kinase C (PKC) CHEMBL2094266 | IC50 | 5.8 | 5.8 | 1600.0 | 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 | = | 123.0 | nM | 6.91 | Inhibition of Mixed lineage kinase 3 (MLK3) | 11755341 |
| Mitogen-activated protein kinase kinase kinase 9 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of Mixed lineage kinase 1 (MLK1) | 11755341 |
| Protein kinase C (PKC) | IC50 | = | 1600.0 | nM | 5.8 | 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