Compound Detail
CHEMBL5430912
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O=C(C1CC1)N1CCC[C@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4c(F)cc(O)cc43)n2)C1
Basic Information
| ChEMBL ID | CHEMBL5430912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLVJKHRAOBBOKV-QFIPXVFZSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.29
ALogP
7
HBA
2
HBD
96.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.82 | 6.82 | 151.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.15 | 6.15 | 705.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 212.54 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 809.83 | nM | Rattus norvegicus |
| Cmax | 324.35 | nM | Rattus norvegicus |
| T1/2 | 0.89 | 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 | = | 10.0 | nM | 8.0 | Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 min... | 37094094 |
| Mitogen-activated protein kinase 9 | IC50 | = | 151.0 | nM | 6.82 | Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 40 min... | 37094094 |
| Mitogen-activated protein kinase 8 | IC50 | = | 705.0 | nM | 6.15 | 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 | 7 |
| 37094094 | 10.1021/acs.jmedchem.3c00393 | Mitogen-activated protein kinase 10 | 4 |
| 37094094 | 10.1021/acs.jmedchem.3c00393 | Neuron | 4 |
| 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 | 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