Compound Detail
CHEMBL4101953
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C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4101953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGUMAGUMQGZTJF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
7.13
ALogP
7
HBA
3
HBD
100.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origi... | 27977190 |
| Mitogen-activated protein kinase 14 | IC50 | = | 47.0 | nM | 7.33 | 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 | 3 |
| 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