Compound Detail
CHEMBL4176145
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CN1CCN(Cc2cc(NC(=O)c3ccc(C4CC4)c(C#Cc4cnc5cnccn45)c3)cc(C(F)(F)F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4176145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYGZNGFFKJJPJQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
5.03
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 7.4 | 7.4 | 40.2 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.7 | 6.7 | 202.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 12.6 | nM | 7.9 | Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GA... | 30075624 |
| Discoidin domain-containing receptor 2 | IC50 | = | 40.2 | nM | 7.4 | Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GA... | 30075624 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 202.0 | nM | 6.7 | Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2... | 30075624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30075624 | 10.1021/acs.jmedchem.8b01045 | Epithelial discoidin domain-containing receptor 1 | 1 |
| 30075624 | 10.1021/acs.jmedchem.8b01045 | Discoidin domain-containing receptor 2 | 1 |
| 30075624 | 10.1021/acs.jmedchem.8b01045 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine