Compound Detail
CHEMBL5437462
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O=C(C1CC1)N1CCC[C@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccc(O)cc43)n2)C1
Basic Information
| ChEMBL ID | CHEMBL5437462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQWKCVUFYCHSLR-QHCPKHFHSA-N |
3
Targets
4
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
5.15
ALogP
7
HBA
2
HBD
96.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Kd 1 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | Kd | 7.34 | 7.34 | 46.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.52 | 6.52 | 301.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | ng.hr.mL-1 | Rattus norvegicus |
| AUC | - | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 349.49 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | - | nM | Rattus norvegicus |
| Cmax | 3000.46 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 min... | 37094094 |
| Mitogen-activated protein kinase 10 | Kd | = | 46.0 | nM | 7.34 | Binding affinity to JNK3 (unknown origin) assessed as dissociation constant by H... | 37722288 |
| Mitogen-activated protein kinase 9 | IC50 | = | 125.0 | nM | 6.9 | Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 40 min... | 37094094 |
| Mitogen-activated protein kinase 8 | IC50 | = | 301.0 | nM | 6.52 | 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 | 6 |
| 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 |
| 37722288 | 10.1016/j.ejmech.2023.115817 | Mitogen-activated protein kinase 10 | 1 |
Data from ChEMBL 36 via Core Engine