Compound Detail
CHEMBL5287658
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CC(C)C(O)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
Basic Information
| ChEMBL ID | CHEMBL5287658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BURDQUKVCPYGRG-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
3.20
ALogP
7
HBA
2
HBD
89.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Kd 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Protein delta homolog 1 CHEMBL5671 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 13 CHEMBL1163124 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | Kd | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of DLK (unknown origin) | 36469401 |
| Protein delta homolog 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of DLK (unknown origin) | 37098296 |
| Mitogen-activated protein kinase kinase kinase 13 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of LZK (unknown origin) | 36469401 |
| Mitogen-activated protein kinase kinase kinase 12 | Kd | = | 13.0 | nM | 7.89 | Biological Activity Assay: The DLK dissociation constants (Kd) have been determi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36469401 | 10.1021/acs.jmedchem.2c01056 | Mitogen-activated protein kinase kinase kinase 12 | 1 |
| 36469401 | 10.1021/acs.jmedchem.2c01056 | Mitogen-activated protein kinase kinase kinase 13 | 1 |
| 37098296 | 10.1016/j.ejmech.2023.115404 | Protein delta homolog 1 | 1 |
Data from ChEMBL 36 via Core Engine