Compound Detail
CHEMBL4172538
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CCc1ccc2c(c1)S/C(=c1/s/c(=C\c3scc[n+]3Cc3ccccc3C(=O)OC)n(CC)c1=O)N2C.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL4172538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJKMYFMNEUQVSF-RWWUOWAYSA-M |
| Parent Compound | CHEMBL4302254 |
| Active Moiety | CHEMBL4302254 |
4
Targets
4
Activities
2
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
550.8
MW (Da)
3.81
ALogP
8
HBA
0
HBD
55.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.34
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| MEF CHEMBL614342 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.96 | 5.96 | 1110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 839.34 | ng.hr.mL-1 | Mus musculus |
| Cmax | 87.0 | nM | Mus musculus |
| T1/2 | 0.4167 | hr | Mus musculus |
| T1/2 | 11.4 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 46.0 | nM | 7.34 | Antiproliferative activity against human MDA-MB-231 cells by MTT assay | 29953808 |
| MCF7 | IC50 | = | 49.0 | nM | 7.31 | Antiproliferative activity against human MCF7 cells by MTT assay | 29953808 |
| MEF | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against MEF cells by MTT assay | 29953808 |
| Unchecked | Ki | = | 1110.0 | nM | 5.96 | Inhibition of human biotinylated HSP70/Alexa-Fluor 488-labeled Bag1 protein-prot... | 29953808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29953808 | 10.1021/acs.jmedchem.8b00583 | Unchecked | 8 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | Mus musculus | 6 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | MCF7 | 2 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | ADMET | 2 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | MDA-MB-231 | 1 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | MEF | 1 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | No relevant target | 1 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | Heat shock 70 kDa protein 1A | 1 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | Heat shock protein HSP90 | 1 |
Data from ChEMBL 36 via Core Engine