Compound Detail
CHEMBL3261116
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CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccc(F)cc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL3261116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVQACGVZQVZERP-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
5.80
ALogP
7
HBA
3
HBD
118.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.12
Kd 1 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 7.12 | 6.515 | 76.0 | 2 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | Kd | 6.37 | 6.37 | 424.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Discoidin domain-containing receptor 2 | IC50 | = | 76.0 | nM | 7.12 | Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before... | 24754677 |
| Discoidin domain-containing receptor 2 | Kd | = | 424.0 | nM | 6.37 | Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8... | 24754677 |
| Discoidin domain-containing receptor 2 | IC50 | = | 1230.0 | nM | 5.91 | 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 |
Data from ChEMBL 36 via Core Engine