Compound Detail
CHEMBL5273015
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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 | CHEMBL5273015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVWDJSXSWJBVBP-NXEZZACHSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
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
IC50 2 meas. best 7.35
EC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 13 CHEMBL1163124 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | EC50 | 6.77 | 6.77 | 171.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 13 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) ex... | 36469401 |
| 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 12 | EC50 | = | 171.0 | nM | 6.77 | Inhibition of human DLK 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 |
Data from ChEMBL 36 via Core Engine