Compound Detail
CHEMBL4069805
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
CCC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4069805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBXKCENUEFHXCB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
566.7
MW (Da)
7.34
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origi... | 27977190 |
| Mitogen-activated protein kinase 14 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of GST-His tagged human p38alpha expressed in Escherichia coli assess... | 27977190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27977190 | 10.1021/acs.jmedchem.6b01180 | Mitogen-activated protein kinase 10 | 1 |
| 27977190 | 10.1021/acs.jmedchem.6b01180 | Mitogen-activated protein kinase 14 | 1 |
| 27977190 | 10.1021/acs.jmedchem.6b01180 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine