Compound Detail
CHEMBL578172
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CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc([N+](=O)[O-])c2)n1
Basic Information
| ChEMBL ID | CHEMBL578172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYFKBVBCLVBDJM-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
5.88
ALogP
5
HBA
2
HBD
102.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.35
Kd 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 8.1 | 8.1 | 8.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.35 | 7.085 | 45.0 | 2 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 6.48 | 6.48 | 332.0 | 1 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | Kd | 6.37 | 6.37 | 428.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 8.0 | nM | 8.1 | Binding affinity to p38alpha | 19396179 |
| Mitogen-activated protein kinase 14 | IC50 | = | 45.0 | nM | 7.35 | Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)... | 19928858 |
| Mitogen-activated protein kinase 14 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells... | 19928858 |
| Discoidin domain-containing receptor 2 | IC50 | = | 332.0 | nM | 6.48 | Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su... | 24754677 |
| Discoidin domain-containing receptor 2 | Kd | = | 428.0 | nM | 6.37 | Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8... | 24754677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24754677 | 10.1021/jm500167q | Discoidin domain-containing receptor 2 | 3 |
| 19928858 | 10.1021/jm901297e | Mitogen-activated protein kinase 14 | 2 |
| 19396179 | 10.1038/nchembio.162 | Proto-oncogene tyrosine-protein kinase Src | 2 |
| 19396179 | 10.1038/nchembio.162 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine