Compound Detail
CHEMBL5562073
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COc1cc(Nc2nccc(N3CCCn4nc(C#C[C@@](C)(O)c5nccs5)cc43)n2)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL5562073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMCBOQZHLAUWCX-RUZDIDTESA-N |
3
Targets
7
Activities
1
Assay Types
13
PK Parameters
10
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
3.69
ALogP
11
HBA
2
HBD
110.5
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | IC50 | 8.9 | 7.9067 | 1.3 | 3 |
| Polycystin-2 CHEMBL5465 | IC50 | 4.39 | 4.39 | 40280.0 | 1 |
| Macrophage CHEMBL5314319 | IC50 | 4.11 | 4.11 | 78100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3019.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3021.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2525.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2551.0 | ng.hr.mL-1 | Mus musculus |
| CL | 71.0 | mL.min-1.g-1 | Mus musculus |
| CL | 53.6 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 56.2 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1.28 | ug.mL-1 | Mus musculus |
| T1/2 | 0.325 | hr | Mus musculus |
| T1/2 | 0.4317 | hr | Rattus norvegicus |
| T1/2 | 0.741 | hr | Mus musculus |
| T1/2 | 2.27 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 1.27 | nM | 8.9 | Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase | 38563549 |
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 1.27 | nM | 8.9 | Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase ass... | 38563549 |
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 1190.0 | nM | 5.92 | Inhibition of NIK (unknown origin) expressed in COS-7 cells co-expressing NF-Kap... | 38563549 |
| Polycystin-2 | IC50 | = | 40280.0 | nM | 4.39 | Inhibition of PKD2 (unknown origin) by ADP-Glo Kinase assay | 38563549 |
| Macrophage | IC50 | = | 78100.0 | nM | 4.11 | Anti-inflammatory activity in mouse macrophages extracted from abdominal activit... | 38563549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38563549 | 10.1021/acs.jmedchem.3c02266 | Mus musculus | 15 |
| 38563549 | 10.1021/acs.jmedchem.3c02266 | ADMET | 14 |
| 38563549 | 10.1021/acs.jmedchem.3c02266 | RAW264.7 | 5 |
| 38563549 | 10.1021/acs.jmedchem.3c02266 | Mitogen-activated protein kinase kinase kinase 14 | 3 |
| 38563549 | 10.1021/acs.jmedchem.3c02266 | COS-7 | 2 |
| 38563549 | 10.1021/acs.jmedchem.3c02266 | Unchecked | 2 |
| 38563549 | 10.1021/acs.jmedchem.3c02266 | Macrophage | 1 |
| 38563549 | 10.1021/acs.jmedchem.3c02266 | Polycystin-2 | 1 |
| 38563549 | 10.1021/acs.jmedchem.3c02266 | AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | 1 |
| 38563549 | 10.1021/acs.jmedchem.3c02266 | Mitogen-activated protein kinase 8 | 1 |
Data from ChEMBL 36 via Core Engine