Compound Detail
CHEMBL5570799
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COc1ccc2nc(-c3ccc(N(C)CCN(C)C)cc3)c(-c3ccc(N(C)CCN(C)C)cc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL5570799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNWSFNAJAPKCPA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
4.97
ALogP
7
HBA
0
HBD
48.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 5800.0 | nM | 5.24 | Cytotoxicity against human MCF7 cells incubated for 24 hrs by CCK-8 reagent base... | 38805936 |
| MDA-MB-231 | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human MDA-MB-231 cells incubated for 24 hrs by CCK-8 reagen... | 38805936 |
| U2OS | IC50 | = | 8800.0 | nM | 5.06 | Cytotoxicity against human U2OS cells incubated for 24 hrs by CCK-8 reagent base... | 38805936 |
| 4T1 | IC50 | = | 9400.0 | nM | 5.03 | Cytotoxicity against mouse 4T1 cells incubated for 24 hrs by CCK-8 reagent based... | 38805936 |
| MCF-10A | IC50 | = | 13700.0 | nM | 4.86 | 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 | 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