Compound Detail
CHEMBL5178030
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Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N2CCN(CCO)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL5178030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTNNZRHEZXJZCQ-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
804.5
MW (Da)
6.86
ALogP
12
HBA
3
HBD
140.2
PSA (Ų)
0.16
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.48 | 8.24 | 3.3 | 3 |
| KARPAS-299 CHEMBL2366156 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.82 | 5.82 | 1530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 3.3 | nM | 8.48 | Inhibition of wild type N-terminal GST tagged ALK L1196M mutant cytoplasmic doma... | 35576654 |
| ALK tyrosine kinase receptor | IC50 | = | 6.5 | nM | 8.19 | Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 16... | 35576654 |
| ALK tyrosine kinase receptor | IC50 | = | 9.0 | nM | 8.05 | Inhibition of wild type N-terminal GST tagged ALK G1202R mutant cytoplasmic doma... | 35576654 |
| KARPAS-299 | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against NPM-ALK positive human KARPAS-299 cells asses... | 35576654 |
| NCI-H2228 | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against EML4-ALK positive human NCI-H2228 cells asses... | 35576654 |
| HCT-116 | IC50 | = | 1530.0 | nM | 5.82 | 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