Compound Detail
CHEMBL5174953
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C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(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 | CHEMBL5174953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEOFBONIFALDKM-MAOWDPDTSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
693.9
MW (Da)
6.51
ALogP
11
HBA
2
HBD
122.7
PSA (Ų)
0.18
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Mitogen-activated protein kinase 11 CHEMBL3961 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Mitogen-activated protein kinase 12 CHEMBL4674 | IC50 | 6.09 | 6.09 | 805.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 6360.0 | nM | Rattus norvegicus |
| Cmax | 30.0 | nM | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
| T1/2 | 16.0 | 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 | = | 0.05 | nM | 10.3 | Inhibition of human recombinant full length GST-tagged p38alpha expressed in Esc... | 35546685 |
| Mitogen-activated protein kinase 11 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of recombinant human full length His-tagged p38beta expressed in bacu... | 35546685 |
| Unchecked | IC50 | = | 0.5 | nM | 9.3 | Inhibition of LPS-stimulated TNFalpha release in human PBMC cells preincubated f... | 35546685 |
| Mitogen-activated protein kinase 12 | IC50 | = | 805.0 | nM | 6.09 | Inhibition of recombinant human full length His-tagged p38gamma 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 | Mitogen-activated protein kinase 14 | 2 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Unchecked | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine