Compound Detail
CHEMBL5590942
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CN(C)CCN(C)c1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(N(C)CCN(C)C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5590942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBPCZQCBMLFIBG-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
6.11
ALogP
6
HBA
0
HBD
38.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF-10A CHEMBL614321 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF-10A | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human MCF-10A cells incubated for 24 hrs by CCK-8 reagent b... | 38805936 |
| MDA-MB-231 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human MDA-MB-231 cells incubated for 24 hrs by CCK-8 reagen... | 38805936 |
| U2OS | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human U2OS cells incubated for 24 hrs by CCK-8 reagent base... | 38805936 |
| MCF7 | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against human MCF7 cells incubated for 24 hrs by CCK-8 reagent base... | 38805936 |
| 4T1 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against mouse 4T1 cells incubated for 24 hrs by CCK-8 reagent based... | 38805936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38805936 | 10.1016/j.ejmech.2024.116536 | quadruplex DNA | 1 |
| 38805936 | 10.1016/j.ejmech.2024.116536 | MCF-10A | 1 |
| 38805936 | 10.1016/j.ejmech.2024.116536 | MDA-MB-231 | 1 |
| 38805936 | 10.1016/j.ejmech.2024.116536 | 4T1 | 1 |
| 38805936 | 10.1016/j.ejmech.2024.116536 | MCF7 | 1 |
| 38805936 | 10.1016/j.ejmech.2024.116536 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine