Compound Detail
CHEMBL5272522
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CCOC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(-c2cnc(N)c(OC(F)F)n2)cc(N2CC3CC2C3)n1
Basic Information
| ChEMBL ID | CHEMBL5272522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKALQBFVHDTVCS-HOAMVYINSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
2.14
ALogP
10
HBA
1
HBD
122.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.4
IC50 2 meas. best 8.7
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 |
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 13 CHEMBL1163124 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.8 | 6.8 | 157.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.1 | mL.min-1.kg-1 | Homo sapiens |
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 recombinant N-terminal GST-tagged human DLK (9 to 111 residues) ex... | 36469401 |
| Mitogen-activated protein kinase kinase kinase 12 | EC50 | = | 4.0 | nM | 8.4 | Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-... | 36469401 |
| Mitogen-activated protein kinase kinase kinase 13 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) ex... | 36469401 |
| Unchecked | EC50 | = | 157.0 | nM | 6.8 | 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 | ADMET | 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