Compound Detail
CHEMBL3409609
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC[C@@H](CO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
Basic Information
| ChEMBL ID | CHEMBL3409609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTMAZSIJEAZCLA-DNVCBOLYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.9
MW (Da)
2.10
ALogP
8
HBA
3
HBD
109.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.2
Kd 1 meas. best 6.11
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.2 | 8.2 | 6.3 | 2 |
| CDK2/Cyclin A2 CHEMBL3038469 | Kd | 6.11 | 6.11 | 776.0 | 1 |
| Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606 | IC50 | 5.86 | 5.86 | 1368.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | Ki | = | 3.0 | nM | 8.52 | Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured ove... | 25603482 |
| Mitogen-activated protein kinase 1 | IC50 | = | 6.3 | nM | 8.2 | Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 6.3 | nM | 8.2 | ERK-2 Enzymatic Assay: Compounds were tested in an enzymatic assay using human E... | - |
| CDK2/Cyclin A2 | Kd | = | 776.0 | nM | 6.11 | Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after... | 25603482 |
| Mitogen-activated protein kinase; ERK1/ERK2 | IC50 | = | 1368.0 | nM | 5.86 | Inhibition of ERK1/2-mediated P90RSK phosphorylation at Ser380 in PMA-stimulated... | 25603482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25603482 | 10.1021/jm501921k | Mitogen-activated protein kinase 1 | 1 |
| 25603482 | 10.1021/jm501921k | CDK2/Cyclin A2 | 1 |
| 25603482 | 10.1021/jm501921k | Mitogen-activated protein kinase; ERK1/ERK2 | 1 |
| 25603482 | 10.1021/jm501921k | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine