Compound Detail
CHEMBL3091961
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CN1/C(=c2\s/c(=C\c3cccc[n+]3C)n(Cc3ccccc3)c2=O)Sc2ccccc21.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL3091961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRPDNBIBYROUKC-PHEASTCWSA-M |
| Parent Compound | CHEMBL1181505 |
| Active Moiety | CHEMBL1181505 |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
2.92
ALogP
5
HBA
0
HBD
29.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | EC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 24312699 |
| MCF7 | EC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 24312699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24312699 | 10.1021/ml400204n | ADMET | 1 |
| 24312699 | 10.1021/ml400204n | MEF | 1 |
| 24312699 | 10.1021/ml400204n | MCF7 | 1 |
| 24312699 | 10.1021/ml400204n | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine