Compound Detail
CHEMBL377085
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Basic Information
| ChEMBL ID | CHEMBL377085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDMLKCQDZJOSDN-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
1
PK Parameters
17
Publications
0
Known Names
Molecular Properties
221.3
MW (Da)
1.59
ALogP
4
HBA
2
HBD
82.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 5.66 | 5.615 | 2200.0 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.15 | 5.15 | 7010.0 | 1 |
| LIM domain kinase 1 CHEMBL3836 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| cAMP-dependent protein kinase (PKA) CHEMBL2094138 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.3 | hr | Homo sapiens |
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 | = | 2200.0 | nM | 5.66 | Inhibition of IKK beta | 16686533 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillat... | 19716697 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of IKK alpha | 16686533 |
| Tyrosine-protein kinase BTK | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of BTK | 16686533 |
| RAW264.7 | IC50 | = | 7010.0 | nM | 5.15 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 23499235 |
| LIM domain kinase 1 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins ... | - |
| cAMP-dependent protein kinase (PKA) | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of PKA | 16686533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16686533 | 10.1021/jm0510979 | Unchecked | 2 |
| 16686533 | 10.1021/jm0510979 | HeLa | 2 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 1A2 | 1 |
| - | 10.1039/C1MD00137J | LIM domain kinase 1 | 1 |
| 23499235 | 10.1016/j.bmcl.2013.02.059 | RAW264.7 | 1 |
| 19716697 | 10.1016/j.bmcl.2009.08.054 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 16686533 | 10.1021/jm0510979 | cAMP-dependent protein kinase (PKA) | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 3A4 | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 2D6 | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 2C19 | 1 |
| 16686533 | 10.1021/jm0510979 | Liver microsomes | 1 |
| 16686533 | 10.1021/jm0510979 | Caco-2 | 1 |
| 16686533 | 10.1021/jm0510979 | No relevant target | 1 |
| 16686533 | 10.1021/jm0510979 | Tyrosine-protein kinase BTK | 1 |
| 16686533 | 10.1021/jm0510979 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 16686533 | 10.1021/jm0510979 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine