Compound Detail
CHEMBL4111882
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O=C(N[C@@H]1CCCN(Cc2c(F)cccc2F)C1)N1CCc2[nH]nc(-c3ccncc3)c2C1
Basic Information
| ChEMBL ID | CHEMBL4111882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQQDMDFVQGHEIJ-QGZVFWFLSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.48
ALogP
4
HBA
2
HBD
77.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.71
Kd 1 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL2207 | Kd | 9.29 | 9.29 | 0.5 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL2207 | IC50 | 8.71 | 8.71 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | Kd | = | 0.51 | nM | 9.29 | TdF (Temperature Dependence Fluorescence) Assay: The SAR (Structure Activity Rel... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 1.97 | nM | 8.71 | IMAP Assay: Activated ERK2 activity was also determined in the IMAP assay format... | - |
Data from ChEMBL 36 via Core Engine