Compound Detail
CHEMBL5274215
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CC1(C)C=Cc2c(c(CN3CCC(Oc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1
Basic Information
| ChEMBL ID | CHEMBL5274215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTDCOCKUGMUPSE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
642.8
MW (Da)
6.30
ALogP
8
HBA
1
HBD
124.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 5.86 | 5.86 | 1390.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.46 | 5.46 | 3510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 1390.0 | nM | 5.86 | Antiproliferative activity against human H460 cells assessed as reduction in cel... | 36270090 |
| HeLa | IC50 | = | 1620.0 | nM | 5.79 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 36270090 |
| MDA-MB-231 | IC50 | = | 3510.0 | nM | 5.46 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 36270090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36270090 | 10.1016/j.ejmech.2022.114832 | MDA-MB-231 | 2 |
| 36270090 | 10.1016/j.ejmech.2022.114832 | NCI-H460 | 2 |
| 36270090 | 10.1016/j.ejmech.2022.114832 | HeLa | 2 |
Data from ChEMBL 36 via Core Engine