Compound Detail
CHEMBL5279000
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Cc1ccc(Nc2ncnc3ccc(NC(=O)c4cc(OCc5ccccc5)c5c(c4)C(=O)c4cccc(OCc6ccccc6)c4C5=O)cc23)cc1
Basic Information
| ChEMBL ID | CHEMBL5279000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCPPHXXZJMWDIN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
696.8
MW (Da)
8.87
ALogP
8
HBA
2
HBD
119.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CNE CHEMBL613824 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.63 | 4.63 | 23300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.46 | 4.46 | 34900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CNE | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human CNE cells assessed as cell growth inhib... | 32739648 |
| MDA-MB-231 | IC50 | = | 3200.0 | nM | 5.5 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... | 32739648 |
| SK-OV-3 | IC50 | = | 12500.0 | nM | 4.9 | Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i... | 32739648 |
| A549 | IC50 | = | 23300.0 | nM | 4.63 | Antiproliferative activity against human A549 cells assessed as cell growth inhi... | 32739648 |
| HepG2 | IC50 | = | 34900.0 | nM | 4.46 | Antiproliferative activity against human HepG2 cells assessed as cell growth inh... | 32739648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32739648 | 10.1016/j.ejmech.2020.112640 | A549 | 2 |
| 32739648 | 10.1016/j.ejmech.2020.112640 | MDA-MB-231 | 1 |
| 32739648 | 10.1016/j.ejmech.2020.112640 | CNE | 1 |
| 32739648 | 10.1016/j.ejmech.2020.112640 | HepG2 | 1 |
| 32739648 | 10.1016/j.ejmech.2020.112640 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine