Compound Detail
CHEMBL4110333
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Cn1c(CN2CCC[C@@H](NC(=O)N3CCc4[nH]nc(-c5ccncc5)c4C3)C2)cc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL4110333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAFPVAGDEHFWJA-OAQYLSRUSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
3.70
ALogP
5
HBA
2
HBD
82.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.52
Kd 1 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL2207 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL2207 | Kd | 9.33 | 9.33 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 0.3 | nM | 9.52 | IMAP Assay: Activated ERK2 activity was also determined in the IMAP assay format... | - |
| Mitogen-activated protein kinase 1 | Kd | = | 0.47 | nM | 9.33 | TdF (Temperature Dependence Fluorescence) Assay: The SAR (Structure Activity Rel... | - |
Data from ChEMBL 36 via Core Engine