Compound Detail
CHEMBL1738945
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CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccccc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL1738945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUOWKTGPIJLRIN-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
5.66
ALogP
7
HBA
3
HBD
118.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.17
Kd 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 6.54 | 6.54 | 287.0 | 1 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | Kd | 6.42 | 6.42 | 382.0 | 1 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 6.17 | 5.91 | 670.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 287.0 | nM | 6.54 | Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichi... | 22154891 |
| Discoidin domain-containing receptor 2 | Kd | = | 382.0 | nM | 6.42 | Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8... | 24754677 |
| Discoidin domain-containing receptor 2 | IC50 | = | 670.0 | nM | 6.17 | Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before... | 24754677 |
| Discoidin domain-containing receptor 2 | IC50 | = | 2230.0 | nM | 5.65 | Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su... | 24754677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24754677 | 10.1021/jm500167q | Discoidin domain-containing receptor 2 | 3 |
| 22154891 | 10.1016/j.ejmech.2011.11.019 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine