Compound Detail
CHEMBL4462056
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Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)c6ccco6)CC5)ccn4)[nH]c3c2)n1
Basic Information
| ChEMBL ID | CHEMBL4462056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAMAXUDKVIPBAH-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
484.5
MW (Da)
3.61
ALogP
9
HBA
2
HBD
129.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 6.37 | 6.01 | 429.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | IC50 | = | 429.0 | nM | 6.37 | Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... | 31859507 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 430.0 | nM | 6.37 | TBK1 Low ATP Kinase Assay: Recombinant full-length N-terminally His-tagged human... | - |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 5070.0 | nM | 5.29 | Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... | 31859507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31859507 | 10.1021/acs.jmedchem.9b01460 | Serine/threonine-protein kinase TBK1 | 2 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 1 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | IKK epsilon/TBK1 | 1 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | SK-MEL-2 | 1 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | ACHN | 1 |
Data from ChEMBL 36 via Core Engine