Compound Detail
CHEMBL4456062
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(NCC1CC1)c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
Basic Information
| ChEMBL ID | CHEMBL4456062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYGZCGOGQACGKA-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
3.44
ALogP
6
HBA
3
HBD
106.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 7.03 | 6.445 | 93.0 | 2 |
| SK-MEL-2 CHEMBL614917 | IC50 | 5.47 | 5.47 | 3360.0 | 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 | = | 80.0 | nM | 7.1 | Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp... | 31859507 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 93.0 | nM | 7.03 | Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... | 31859507 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 1390.0 | nM | 5.86 | Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... | 31859507 |
| SK-MEL-2 | IC50 | = | 3360.0 | nM | 5.47 | Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta... | 31859507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31859507 | 10.1021/acs.jmedchem.9b01460 | ADMET | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine