Compound Detail
CHEMBL371145
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CC(C)CN1CCC(c2nc(-c3ccc4nc(N)n(S(=O)(=O)C(C)C)c4c3)c(-c3ccccc3)[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL371145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REKGBSFMGZYROU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
5.10
ALogP
7
HBA
2
HBD
109.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.55 | 7.55 | 27.9 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | uM.hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 5.5 | nM | 8.26 | Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activ... | 15801819 |
| Mus musculus | IC50 | = | 27.9 | nM | 7.55 | Inhibitory concentration against TNF-alpha production in mouse macrophages | 15801819 |
| Cytochrome P450 3A4 | IC50 | = | 5300.0 | nM | 5.28 | In vitro inhibitory concentration against Cytochrome P450 3A4 | 15801819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801819 | 10.1021/jm048978k | Mus musculus | 2 |
| 15801819 | 10.1021/jm048978k | Mitogen-activated protein kinase 14 | 1 |
| 15801819 | 10.1021/jm048978k | Cytochrome P450 3A4 | 1 |
| 15801819 | 10.1021/jm048978k | ADMET | 1 |
Data from ChEMBL 36 via Core Engine