Compound Detail
CHEMBL5284890
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Nc1ncc(-c2cc(N3CCC(F)(F)C3)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
Basic Information
| ChEMBL ID | CHEMBL5284890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVWDJSXSWJBVBP-UWVGGRQHSA-N |
3
Targets
4
Activities
2
Assay Types
30
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.4
MW (Da)
1.94
ALogP
9
HBA
1
HBD
102.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.06
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 13 CHEMBL1163124 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | EC50 | 7.06 | 7.06 | 88.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.15 | 6.15 | 711.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1068.16 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1787.63 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1721.42 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1792.04 | ng.hr.mL-1 | Mus musculus |
| AUC | 9666.44 | ng.hr.mL-1 | Mus musculus |
| AUC | 3050.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 143010.36 | ng.hr.mL-1 | Mus musculus |
| AUC | 123589.2 | ng.hr.mL-1 | Mus musculus |
| AUC | 329.28 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 3.7 | mL.min-1.kg-1 | Homo sapiens |
| CL | 14.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 150.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 200.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 2.79 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 6.164 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 40.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 27.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 16.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 24.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 16.4 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 7.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3.6 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 1090.0 | nM | Rattus norvegicus |
| Cmax | 580.0 | nM | Rattus norvegicus |
| Cmax | 1060.0 | nM | Mus musculus |
| Cmax | 2320.0 | nM | Mus musculus |
| Cmax | 24900.0 | nM | Mus musculus |
| Cmax | 15400.0 | nM | Mus musculus |
| Cmax | 500.0 | nM | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) ex... | 36469401 |
| Mitogen-activated protein kinase kinase kinase 13 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) ex... | 36469401 |
| Mitogen-activated protein kinase kinase kinase 12 | EC50 | = | 88.0 | nM | 7.06 | Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-... | 36469401 |
| Unchecked | EC50 | = | 711.0 | nM | 6.15 | Inhibition of human LZK expressed in HEK cells assessed as reduction in phospho-... | 36469401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36469401 | 10.1021/acs.jmedchem.2c01056 | ADMET | 57 |
| 36469401 | 10.1021/acs.jmedchem.2c01056 | Mus musculus | 48 |
| 36469401 | 10.1021/acs.jmedchem.2c01056 | Unchecked | 5 |
| 36469401 | 10.1021/acs.jmedchem.2c01056 | Mitogen-activated protein kinase kinase kinase 12 | 2 |
| 36469401 | 10.1021/acs.jmedchem.2c01056 | Mitogen-activated protein kinase kinase kinase 13 | 1 |
Data from ChEMBL 36 via Core Engine