Compound Detail
CHEMBL251796
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Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)[C@@H](C)N)CC1
Basic Information
| ChEMBL ID | CHEMBL251796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFVOAVDAPUQRNK-OAHLLOKOSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
4.14
ALogP
8
HBA
2
HBD
104.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.64 | 6.04 | 230.0 | 2 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 5.75 | 5.75 | 1780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity nerve growth factor receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of TrkA | 18055203 |
| Hepatocyte growth factor receptor | IC50 | = | 170.0 | nM | 6.77 | Inhibition of Met | 18055203 |
| NON-PROTEIN TARGET | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against rat RKE cells expressing CD8-TrkA after 3 day... | 18055203 |
| Cyclin-dependent kinase 2 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of CDK2 | 18055203 |
| Insulin-like growth factor 1 receptor | IC50 | = | 700.0 | nM | 6.16 | Inhibition of IGF1R | 18055203 |
| SH-SY5Y | IC50 | = | 1780.0 | nM | 5.75 | Antiproliferative activity against human SH-SY5Y cells after 3 days | 18055203 |
| NON-PROTEIN TARGET | IC50 | = | 3610.0 | nM | 5.44 | Antiproliferative activity against TrkA deficient rat RK3E cells after 3 days | 18055203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18055203 | 10.1016/j.bmcl.2007.11.076 | NON-PROTEIN TARGET | 2 |
| 18055203 | 10.1016/j.bmcl.2007.11.076 | High affinity nerve growth factor receptor | 1 |
| 18055203 | 10.1016/j.bmcl.2007.11.076 | SH-SY5Y | 1 |
| 18055203 | 10.1016/j.bmcl.2007.11.076 | Cyclin-dependent kinase 2 | 1 |
| 18055203 | 10.1016/j.bmcl.2007.11.076 | Insulin-like growth factor 1 receptor | 1 |
| 18055203 | 10.1016/j.bmcl.2007.11.076 | Hepatocyte growth factor receptor | 1 |
| 18055203 | 10.1016/j.bmcl.2007.11.076 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine