Compound Detail
CHEMBL5595301
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CN(C)CCN(C)c1ccc(-c2nc3ccc(C(F)(F)F)cc3nc2-c2ccc(N(C)CCN(C)C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5595301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRMCLIAVCDLZDV-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
5.98
ALogP
6
HBA
0
HBD
38.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.77
Kd 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA CHEMBL2311221 | Kd | 5.85 | 5.85 | 1400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA | Kd | = | 1400.0 | nM | 5.85 | Binding affinity to DNA (unknown origin) assessed as dissociation constant by Be... | 38805936 |
| MDA-MB-231 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human MDA-MB-231 cells incubated for 24 hrs by CCK-8 reagen... | 38805936 |
| U2OS | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human U2OS cells incubated for 24 hrs by CCK-8 reagent base... | 38805936 |
| MCF7 | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human MCF7 cells incubated for 24 hrs by CCK-8 reagent base... | 38805936 |
| 4T1 | IC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against mouse 4T1 cells incubated for 24 hrs by CCK-8 reagent based... | 38805936 |
| MCF-10A | IC50 | = | 5800.0 | nM | 5.24 | Cytotoxicity against human MCF-10A cells incubated for 24 hrs by CCK-8 reagent b... | 38805936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38805936 | 10.1016/j.ejmech.2024.116536 | MDA-MB-231 | 33 |
| 38805936 | 10.1016/j.ejmech.2024.116536 | 4T1 | 16 |
| 38805936 | 10.1016/j.ejmech.2024.116536 | quadruplex DNA | 11 |
| 38805936 | 10.1016/j.ejmech.2024.116536 | ADMET | 6 |
| 38805936 | 10.1016/j.ejmech.2024.116536 | DNA | 3 |
| 38805936 | 10.1016/j.ejmech.2024.116536 | BMDC | 2 |
| 38805936 | 10.1016/j.ejmech.2024.116536 | MCF-10A | 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