Compound Detail
CHEMBL5199005
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Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=S)SCC(=O)N(C)C)CC1
Basic Information
| ChEMBL ID | CHEMBL5199005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DITFLYXLIQETNM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
719.4
MW (Da)
7.18
ALogP
10
HBA
2
HBD
116.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.23 | 5.23 | 5930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 16.0 | nM | 7.8 | Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 16... | 35576654 |
| KARPAS-299 | IC50 | = | 250.0 | nM | 6.6 | Antiproliferative activity against NPM-ALK positive human KARPAS-299 cells asses... | 35576654 |
| NCI-H2228 | IC50 | = | 1540.0 | nM | 5.81 | Antiproliferative activity against EML4-ALK positive human NCI-H2228 cells asses... | 35576654 |
| HCT-116 | IC50 | = | 5930.0 | nM | 5.23 | Antiproliferative activity against ALK-negative human HCT-116 cells assessed as ... | 35576654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35576654 | 10.1016/j.bmc.2022.116794 | ALK tyrosine kinase receptor | 3 |
| 35576654 | 10.1016/j.bmc.2022.116794 | KARPAS-299 | 1 |
| 35576654 | 10.1016/j.bmc.2022.116794 | NCI-H2228 | 1 |
| 35576654 | 10.1016/j.bmc.2022.116794 | A549 | 1 |
| 35576654 | 10.1016/j.bmc.2022.116794 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine