Compound Detail
CHEMBL3298199
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C[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CCO[C@@H](CO)C3)nc2C1)c1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL3298199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYQOIFDVJMCWNW-XOKHGSTOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.4
MW (Da)
3.56
ALogP
6
HBA
3
HBD
99.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.7 | 8.425 | 2.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escher... | 24813737 |
| Cyclin-dependent kinase 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Cdk2 (unknown origin) | 24813737 |
| Mitogen-activated protein kinase 1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Se... | 24813737 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24813737 | 10.1016/j.bmcl.2014.04.068 | Mitogen-activated protein kinase 1 | 2 |
| 24813737 | 10.1016/j.bmcl.2014.04.068 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine