Compound Detail
CHEMBL5284496
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Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)nc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5284496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUJWSXIGZUDUAB-QQFIATSDSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
2.11
ALogP
8
HBA
1
HBD
93.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.49
IC50 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 13 CHEMBL1163124 | IC50 | 6.83 | 6.83 | 149.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | EC50 | 6.49 | 6.49 | 323.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.25 | 6.25 | 566.0 | 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 | = | 53.0 | nM | 7.28 | Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) ex... | 36469401 |
| Mitogen-activated protein kinase kinase kinase 13 | IC50 | = | 149.0 | nM | 6.83 | Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) ex... | 36469401 |
| Mitogen-activated protein kinase kinase kinase 12 | EC50 | = | 323.0 | nM | 6.49 | Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-... | 36469401 |
| Unchecked | EC50 | = | 566.0 | nM | 6.25 | 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 | Mitogen-activated protein kinase kinase kinase 12 | 2 |
| 36469401 | 10.1021/acs.jmedchem.2c01056 | Mitogen-activated protein kinase kinase kinase 13 | 1 |
| 36469401 | 10.1021/acs.jmedchem.2c01056 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine