Compound Detail
CHEMBL5187826
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
CCN1CCN(C(=S)CSC(=O)N2CCC(c3cc(OC(C)C)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)cc3C)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL5187826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRXBJHFVYYAEBZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
788.5
MW (Da)
7.89
ALogP
11
HBA
2
HBD
120.0
PSA (Ų)
0.17
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H2228 CHEMBL1075536 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.69 | 5.69 | 2060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H2228 | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against EML4-ALK positive human NCI-H2228 cells asses... | 35576654 |
| KARPAS-299 | IC50 | = | 320.0 | nM | 6.5 | Antiproliferative activity against NPM-ALK positive human KARPAS-299 cells asses... | 35576654 |
| HCT-116 | IC50 | = | 2060.0 | nM | 5.69 | 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