Compound Detail
CHEMBL5199475
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN(CC)CCCSC(=S)N1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
Basic Information
| ChEMBL ID | CHEMBL5199475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTYWREHBWRTOAO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
747.5
MW (Da)
8.82
ALogP
10
HBA
2
HBD
99.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H2228 CHEMBL1075536 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H2228 | IC50 | = | 490.0 | nM | 6.31 | Antiproliferative activity against EML4-ALK positive human NCI-H2228 cells asses... | 35576654 |
| KARPAS-299 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against NPM-ALK positive human KARPAS-299 cells asses... | 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