Compound Detail
CHEMBL4466150
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O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C6CC6)no5)cc4[nH]3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4466150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLHGPDUHURNAHF-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
4.23
ALogP
8
HBA
2
HBD
116.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 7.24 | 7.215 | 58.0 | 2 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 41.0 | nM | 7.39 | Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp... | 31859507 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... | 31859507 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 64.9 | nM | 7.19 | TBK1 Low ATP Kinase Assay: Recombinant full-length N-terminally His-tagged human... | - |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 69.0 | nM | 7.16 | Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)... | 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 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | CDK9/cyclin T1 | 1 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | Ribosomal protein S6 kinase alpha-6 | 1 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | Serine/threonine-protein kinase 17A | 1 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | Serine/threonine-protein kinase ULK1 | 1 |
Data from ChEMBL 36 via Core Engine