Compound Detail
CHEMBL4162106
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CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC(F)(F)F.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL4162106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSZKMXDLWNLDEH-PHEASTCWSA-M |
| Parent Compound | CHEMBL4300987 |
| Active Moiety | CHEMBL4300987 |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
4.67
ALogP
7
HBA
0
HBD
38.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| MEF CHEMBL614342 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.8833 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 64.0 | nM | 7.19 | Antiproliferative activity against human MCF7 cells by MTT assay | 29953808 |
| MDA-MB-231 | IC50 | = | 77.0 | nM | 7.11 | Antiproliferative activity against human MDA-MB-231 cells by MTT assay | 29953808 |
| MEF | IC50 | = | 750.0 | nM | 6.12 | Antiproliferative activity against MEF cells by MTT assay | 29953808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29953808 | 10.1021/acs.jmedchem.8b00583 | Unchecked | 2 |
| 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 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | No relevant target | 1 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine