Compound Detail
CHEMBL4161443
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CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(Br)s1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL4161443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFKCNIBJPYBMOM-QPNALZDCSA-M |
| Parent Compound | CHEMBL4300986 |
| Active Moiety | CHEMBL4300986 |
4
Targets
4
Activities
2
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
584.0
MW (Da)
4.94
ALogP
7
HBA
0
HBD
29.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.92
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| MEF CHEMBL614342 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1986.29 | ng.hr.mL-1 | Mus musculus |
| Cmax | 159.0 | nM | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 21.6 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 110.0 | nM | 6.96 | Inhibition of human biotinylated HSP70/Alexa-Fluor 488-labeled Bag1 protein-prot... | 29953808 |
| MCF7 | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human MCF7 cells by MTT assay | 29953808 |
| MDA-MB-231 | IC50 | = | 250.0 | nM | 6.6 | Antiproliferative activity against human MDA-MB-231 cells by MTT assay | 29953808 |
| MEF | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against MEF cells by MTT assay | 29953808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29953808 | 10.1021/acs.jmedchem.8b00583 | Mus musculus | 11 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | Unchecked | 9 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | MCF7 | 2 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | MDA-MB-231 | 2 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | ADMET | 2 |
| 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