Compound Detail
CHEMBL3765499
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CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(F)cc5)cc4)SC3=S)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3765499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVNFVYYNRZPREN-HFTWOUSFSA-N |
2
Targets
2
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
6.04
ALogP
7
HBA
0
HBD
45.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL6012 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 175.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 79.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 98.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 97.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 166.73 | nM | Rattus norvegicus |
| Cmax | 15.26 | nM | Rattus norvegicus |
| F | 23.0 | % | Rattus norvegicus |
| T1/2 | 3.983 | hr | Homo sapiens |
| T1/2 | 5.5 | hr | Rattus norvegicus |
| T1/2 | 5.81 | hr | Rattus norvegicus |
| Vd | 44.33 | L.kg-1 | Rattus norvegicus |
| Vd | 50.58 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 500.0 | nM | 6.3 | Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes ass... | 26826731 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 790.0 | nM | 6.1 | Inhibition of IKKbeta (unknown origin) by TR-FRET assay | 26826731 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Mus musculus | 15 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Rattus norvegicus | 11 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 5 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | MAP kinase-activated protein kinase 2 | 2 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Unchecked | 2 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | CDK2/Cyclin A2 | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Casein kinase I isoform delta | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Serine/threonine-protein kinase Chk2 | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | CDK9/cyclin T1 | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Cyclin-dependent kinase 7/ cyclin H | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | CDK6/cyclin D1 | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Calcium/calmodulin-dependent protein kinase type 1 | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Serine/threonine-protein kinase B-raf | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Aurora kinase B | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Aurora kinase A | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Tyrosine-protein kinase ABL1 | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine