Compound Detail
CHEMBL4226533
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CCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL4226533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJZYBEVOCXBQGZ-BHVANESWSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
648.7
MW (Da)
4.59
ALogP
8
HBA
2
HBD
119.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.01 | 8.01 | 9.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 97.31 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 9.7 | nM | 8.01 | Inhibition of ERK2 (unknown origin) | 29748051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29748051 | 10.1016/j.bmcl.2018.04.063 | Rattus norvegicus | 1 |
| 29748051 | 10.1016/j.bmcl.2018.04.063 | Mitogen-activated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine