Compound Detail
CHEMBL3261118
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CCC(=O)Nc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1
Basic Information
| ChEMBL ID | CHEMBL3261118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTZXACFSSRTFNH-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
6.03
ALogP
7
HBA
3
HBD
109.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Kd 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 7.54 | 6.85 | 29.0 | 2 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | Kd | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Discoidin domain-containing receptor 2 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su... | 24754677 |
| Discoidin domain-containing receptor 2 | Kd | = | 30.0 | nM | 7.52 | Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8... | 24754677 |
| Discoidin domain-containing receptor 2 | IC50 | = | 687.0 | nM | 6.16 | 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 |
Data from ChEMBL 36 via Core Engine