Compound Detail
CHEMBL5396786
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C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
Basic Information
| ChEMBL ID | CHEMBL5396786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTAUMIJPRRULAD-ZILWAHHISA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
612.7
MW (Da)
4.76
ALogP
8
HBA
1
HBD
75.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 37.7 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase; ERK1/ERK2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of ERK1/2 phosphorylation in human PANC-1 cells incubated for 3 hrs | 37583832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37583832 | 10.1021/acsmedchemlett.3c00277 | ADMET | 2 |
| 37583832 | 10.1021/acsmedchemlett.3c00277 | Mitogen-activated protein kinase; ERK1/ERK2 | 1 |
Data from ChEMBL 36 via Core Engine