Compound Detail
CHEMBL5202475
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C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN(C)C)c4)c4ccccc43)cn12
Basic Information
| ChEMBL ID | CHEMBL5202475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPZSTJQLZOPKBO-LGXAAPQCSA-N |
5
Targets
5
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names
Molecular Properties
679.9
MW (Da)
6.13
ALogP
11
HBA
2
HBD
122.7
PSA (Ų)
0.19
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Mitogen-activated protein kinase 11 CHEMBL3961 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Mitogen-activated protein kinase 12 CHEMBL4674 | IC50 | 6.03 | 6.03 | 944.0 | 1 |
| Mitogen-activated protein kinase 13 CHEMBL2939 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 3040.0 | nM | Rattus norvegicus |
| Cmax | 20.0 | nM | Rattus norvegicus |
| T1/2 | 0.08333 | hr | Rattus norvegicus |
| T1/2 | 16.0 | hr | Homo sapiens |
| T1/2 | 51.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human recombinant full length GST-tagged p38alpha expressed in Esc... | 35546685 |
| Mitogen-activated protein kinase 11 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of recombinant human full length His-tagged p38beta expressed in bacu... | 35546685 |
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of LPS-stimulated TNFalpha release in human PBMC cells preincubated f... | 35546685 |
| Mitogen-activated protein kinase 12 | IC50 | = | 944.0 | nM | 6.03 | Inhibition of recombinant human full length His-tagged p38gamma expressed in bac... | 35546685 |
| Mitogen-activated protein kinase 13 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of recombinant human full length His-tagged p38delta expressed in bac... | 35546685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35546685 | 10.1021/acs.jmedchem.2c00115 | ADMET | 10 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Unchecked | 4 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Mitogen-activated protein kinase 14 | 3 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Mitogen-activated protein kinase 11 | 1 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Mitogen-activated protein kinase 12 | 1 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Mitogen-activated protein kinase 13 | 1 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | No relevant target | 1 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Rattus norvegicus | 1 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Ephrin type-A receptor 4 | 1 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Epithelial discoidin domain-containing receptor 1 | 1 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Discoidin domain-containing receptor 2 | 1 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | TRAF2 and NCK-interacting protein kinase | 1 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Citron Rho-interacting kinase | 1 |
Data from ChEMBL 36 via Core Engine