Compound Detail
CHEMBL444613
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CC(C)(CO)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL444613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXXYKDWUAWKVIE-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
4.65
ALogP
7
HBA
3
HBD
100.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 7.7 | 7.175 | 20.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 20.0 | nM | 7.7 | Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... | 14561086 |
| Mitogen-activated protein kinase 14 | Kd | = | 36.0 | nM | 7.44 | Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... | 14561086 |
| Mitogen-activated protein kinase 14 | Kd | = | 56.4 | nM | 7.25 | Dissociation constant at Tref against human Mitogen-activated protein kinase p38... | 14561086 |
| Mitogen-activated protein kinase 14 | Kd | = | 493.0 | nM | 6.31 | Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... | 14561086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14561086 | 10.1021/jm030120s | Mitogen-activated protein kinase 14 | 4 |
Data from ChEMBL 36 via Core Engine