Compound Detail
CHEMBL1940505
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O=C(O)Cc1ccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2nc(CCOCc3ccccc3)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL1940505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCJBILYMMQGBOL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
6.02
ALogP
7
HBA
3
HBD
118.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.74
Kd 1 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 6.04 | 6.04 | 901.0 | 1 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 5.74 | 5.7 | 1840.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 901.0 | nM | 6.04 | Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichi... | 22154891 |
| Discoidin domain-containing receptor 2 | IC50 | = | 1840.0 | nM | 5.74 | Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before... | 24754677 |
| Discoidin domain-containing receptor 2 | IC50 | = | 2170.0 | nM | 5.66 | 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