Compound Detail
CHEMBL583263
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CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
Basic Information
| ChEMBL ID | CHEMBL583263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMJQHTTXRJIVJD-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
413.9
MW (Da)
5.38
ALogP
5
HBA
2
HBD
102.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.92
Kd 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.92 | 6.79 | 120.0 | 2 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | Kd | 6.38 | 6.38 | 412.0 | 1 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 6.07 | 5.99 | 856.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells... | 19928858 |
| Mitogen-activated protein kinase 14 | IC50 | = | 220.0 | nM | 6.66 | Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)... | 19928858 |
| Discoidin domain-containing receptor 2 | Kd | = | 412.0 | nM | 6.38 | Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8... | 24754677 |
| Discoidin domain-containing receptor 2 | IC50 | = | 856.0 | nM | 6.07 | Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su... | 24754677 |
| Discoidin domain-containing receptor 2 | IC50 | = | 1233.0 | nM | 5.91 | Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before... | 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 |
Data from ChEMBL 36 via Core Engine