Compound Detail
CHEMBL305178
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C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL305178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QICPQLFMWYQJGX-SFHVURJKSA-N |
3
Targets
6
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
6.20
ALogP
6
HBA
2
HBD
67.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 9.96 | 9.43 | 0.1 | 3 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.17 | 5.99 | 675.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 780.0 | nM | Rattus norvegicus |
| F | 64.0 | % | Rattus norvegicus |
| T1/2 | 4.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 0.11 | nM | 9.96 | Inhibition of Mitogen-activated protein kinase p38 | 11844702 |
| MAP kinase p38 | IC50 | = | 0.11 | nM | 9.96 | Inhibition of Mitogen-activated protein kinase p38 | 10377223 |
| MAP kinase p38 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of LPS-induced release of Tumor necrosis factor-alpha (TNF-alpha) fro... | 10377223 |
| Mitogen-activated protein kinase 14 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation int... | 20346653 |
| Mitogen-activated protein kinase 9 | IC50 | = | 675.0 | nM | 6.17 | Inhibition of c-Jun N-terminal kinase 2-alpha 1 | 10377223 |
| Mitogen-activated protein kinase 9 | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of c-Jun N-terminal kinase 2-alpha 2 | 10377223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377223 | 10.1021/jm9805236 | Rattus norvegicus | 4 |
| 10377223 | 10.1021/jm9805236 | MAP kinase p38 | 2 |
| 10377223 | 10.1021/jm9805236 | Mitogen-activated protein kinase 9 | 2 |
| 11844702 | 10.1016/s0960-894x(01)00834-4 | MAP kinase p38 | 1 |
| 10377223 | 10.1021/jm9805236 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 10377223 | 10.1021/jm9805236 | Tyrosine-protein kinase Lck | 1 |
| 10377223 | 10.1021/jm9805236 | Epidermal growth factor receptor | 1 |
| 10377223 | 10.1021/jm9805236 | Dual specificity mitogen-activated protein kinase kinase; MEK1/2 | 1 |
| 10377223 | 10.1021/jm9805236 | cAMP-dependent protein kinase (PKA) | 1 |
| 10377223 | 10.1021/jm9805236 | Protein kinase C (PKC) | 1 |
| 10377223 | 10.1021/jm9805236 | ADMET | 1 |
| 20346653 | 10.1016/j.bmcl.2010.02.088 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine