Compound Detail
CHEMBL3091939
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CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL3091939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUPPGWXGMILTRB-HDPAMLMOSA-M |
| Parent Compound | CHEMBL3140024 |
| Active Moiety | CHEMBL3140024 |
3
Targets
7
Activities
2
Assay Types
6
PK Parameters
13
Publications
0
Known Names
Molecular Properties
499.1
MW (Da)
4.12
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.41
EC50 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.15 | 6.15 | 710.0 | 2 |
| MEF CHEMBL614342 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| MEF CHEMBL614342 | EC50 | 4.62 | 4.62 | 24000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 832.02 | ng.hr.mL-1 | Mus musculus |
| Cmax | 73.0 | nM | Mus musculus |
| T1/2 | 0.6167 | hr | Mus musculus |
| T1/2 | 0.6167 | hr | Mus musculus |
| T1/2 | 23.0 | 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 | = | 390.0 | nM | 6.41 | Antiproliferative activity against human MDA-MB-231 cells by MTT assay | 29953808 |
| MDA-MB-231 | EC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 24312699 |
| MCF7 | EC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 24312699 |
| MCF7 | IC50 | = | 710.0 | nM | 6.15 | Antiproliferative activity against human MCF7 cells by MTT assay | 29953808 |
| MCF7 | IC50 | = | 710.0 | nM | 6.15 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 31952963 |
| MEF | IC50 | = | 4200.0 | nM | 5.38 | Antiproliferative activity against MEF cells by MTT assay | 29953808 |
| MEF | EC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against C57BL/6 mouse MEF assessed as growth inhibition after 72 hr... | 24312699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24312699 | 10.1021/ml400204n | MDA-MB-231 | 5 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | Mus musculus | 4 |
| 24312699 | 10.1021/ml400204n | MCF7 | 3 |
| 24312699 | 10.1021/ml400204n | ADMET | 3 |
| 29953808 | 10.1021/acs.jmedchem.8b00583 | Unchecked | 2 |
| 24312699 | 10.1021/ml400204n | Unchecked | 1 |
| 24312699 | 10.1021/ml400204n | MEF | 1 |
| 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 |
| 31952963 | 10.1016/j.bmcl.2020.126954 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine