Compound Detail
CHEMBL5952643
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COc1cccc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3C2C)n1
Basic Information
| ChEMBL ID | CHEMBL5952643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOGQLWZJVIMYLN-IJBYHRAESA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
567.0
MW (Da)
3.16
ALogP
9
HBA
3
HBD
138.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.89 | 8.5825 | 1.3 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 1.3 | nM | 8.89 | ERK2 In vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was ... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 2.3 | nM | 8.64 | ERK2 In vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was ... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 4.0 | nM | 8.4 | ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was ... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 4.0 | nM | 8.4 | ERK2 In vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was ... | - |
Data from ChEMBL 36 via Core Engine