Compound Detail
CHEMBL3982108
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COc1cccc(F)c1CN1CC(NC(=O)N2CCc3[nH]nc(-c4ccnc(C)c4)c3C2)CC(C(F)(F)F)C1
Basic Information
| ChEMBL ID | CHEMBL3982108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUCXKTBDCBCRIQ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
4.45
ALogP
5
HBA
2
HBD
86.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.37
Kd 1 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL2207 | Kd | 10.22 | 10.22 | 0.1 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL2207 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | Kd | = | 0.06 | nM | 10.22 | TdF (Temperature Dependence Fluorescence) Assay: The SAR (Structure Activity Rel... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 4.3 | nM | 8.37 | IMAP Assay: Activated ERK2 activity was also determined in the IMAP assay format... | - |
Data from ChEMBL 36 via Core Engine