Compound Detail
CHEMBL5190549
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CCN(CC)C(=O)CSC(=S)N1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
Basic Information
| ChEMBL ID | CHEMBL5190549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIDAHZBMHWALLF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
747.5
MW (Da)
7.96
ALogP
10
HBA
2
HBD
116.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KARPAS-299 CHEMBL2366156 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.32 | 5.32 | 4740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KARPAS-299 | IC50 | = | 270.0 | nM | 6.57 | Antiproliferative activity against NPM-ALK positive human KARPAS-299 cells asses... | 35576654 |
| NCI-H2228 | IC50 | = | 860.0 | nM | 6.07 | Antiproliferative activity against EML4-ALK positive human NCI-H2228 cells asses... | 35576654 |
| HCT-116 | IC50 | = | 4740.0 | nM | 5.32 | 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 | 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