Compound Detail
CHEMBL4859551
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CCc1cc2c(cc1N1CCC(N3CCNCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Basic Information
| ChEMBL ID | CHEMBL4859551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOFQSGYTSSUYDZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
4.35
ALogP
5
HBA
2
HBD
75.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SR CHEMBL614300 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| NCI-H3122 CHEMBL4296475 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SR | IC50 | = | 4.9 | nM | 8.31 | Antiproliferative activity against ALK positive human SR cells | 33751979 |
| NCI-H3122 | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against ALK-positive human NCI-H3122 cells assessed a... | 34176264 |
| KARPAS-299 | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against ALK-positive human KARPAS-299 cells assessed ... | 34176264 |
| ALK tyrosine kinase receptor | IC50 | = | 290.0 | nM | 6.54 | Binding affinity to ALK (unknown origin) using TK as substrate incubated for 1 h... | 34176264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34176264 | 10.1021/acs.jmedchem.1c00270 | BaF3 | 4 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | ALK tyrosine kinase receptor | 2 |
| 33751979 | 10.1016/j.ejmech.2021.113335 | SR | 1 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | NCI-H3122 | 1 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | KARPAS-299 | 1 |
Data from ChEMBL 36 via Core Engine