Compound Detail
CHEMBL5418625
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CNC(=O)Oc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5418625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVXXVTKNDYEVAL-DEOSSOPVSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
5.17
ALogP
8
HBA
2
HBD
114.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.01 | 6.01 | 973.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 5.98 | 5.98 | 1039.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 351.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 350.68 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 608.92 | nM | Rattus norvegicus |
| T1/2 | 0.65 | hr | Rattus norvegicus |
| Tmax | 0.39 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 min... | 37094094 |
| Mitogen-activated protein kinase 9 | IC50 | = | 973.0 | nM | 6.01 | Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 40 min... | 37094094 |
| Mitogen-activated protein kinase 8 | IC50 | = | 1039.0 | nM | 5.98 | Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 40 min... | 37094094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37094094 | 10.1021/acs.jmedchem.3c00393 | ADMET | 9 |
| 37094094 | 10.1021/acs.jmedchem.3c00393 | Mus musculus | 8 |
| 37094094 | 10.1021/acs.jmedchem.3c00393 | Neuron | 2 |
| 37094094 | 10.1021/acs.jmedchem.3c00393 | Mitogen-activated protein kinase 8 | 1 |
| 37094094 | 10.1021/acs.jmedchem.3c00393 | Mitogen-activated protein kinase 9 | 1 |
| 37094094 | 10.1021/acs.jmedchem.3c00393 | Mitogen-activated protein kinase 10 | 1 |
| 37094094 | 10.1021/acs.jmedchem.3c00393 | Macrophage colony-stimulating factor 1 receptor | 1 |
| 37094094 | 10.1021/acs.jmedchem.3c00393 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine