Compound Detail
CHEMBL4172001
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CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(Cl)cc1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL4172001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLINLVQKBFDFQP-HDPAMLMOSA-M |
| Parent Compound | CHEMBL4300825 |
| Active Moiety | CHEMBL4300825 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
533.5
MW (Da)
4.77
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| MEF CHEMBL614342 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 410.0 | nM | 6.39 | Antiproliferative activity against human MDA-MB-231 cells by MTT assay | 29953808 |
| MCF7 | IC50 | = | 1450.0 | nM | 5.84 | Antiproliferative activity against human MCF7 cells by MTT assay | 29953808 |
| MEF | IC50 | = | 3100.0 | nM | 5.51 | Antiproliferative activity against MEF cells by MTT assay | 29953808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29953808 | 10.1021/acs.jmedchem.8b00583 | MCF7 | 1 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | MDA-MB-231 | 1 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | MEF | 1 |
Data from ChEMBL 36 via Core Engine