Compound Detail
CHEMBL4578079
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COc1cc(NC(C)CCCNC(=O)CCCC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL4578079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLPZUZROIIFLFJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
614.8
MW (Da)
6.06
ALogP
8
HBA
4
HBD
126.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.47 | 5.47 | 3370.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.99 | 4.99 | 10350.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.77 | 4.77 | 16940.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.58 | 4.58 | 26380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 3370.0 | nM | 5.47 | Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... | 31431364 |
| NCI-H460 | IC50 | = | 10350.0 | nM | 4.99 | Antiproliferative activity against human H460 cells measured after 72 hrs by MTT... | 31431364 |
| Plasmodium falciparum | IC50 | = | 16500.0 | nM | 4.78 | Antiplasmodial activity against asexual chloroquine sensitive blood stage Plasmo... | 31431364 |
| HCT-116 | IC50 | = | 16940.0 | nM | 4.77 | Antiproliferative activity against human HCT116 cells measured after 72 hrs by M... | 31431364 |
| HEK293 | IC50 | = | 26380.0 | nM | 4.58 | Antiproliferative activity against human HEK293 cells measured after 72 hrs by M... | 31431364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31431364 | 10.1016/j.bmcl.2019.08.018 | Unchecked | 3 |
| 31431364 | 10.1016/j.bmcl.2019.08.018 | Plasmodium falciparum | 2 |
| 31431364 | 10.1016/j.bmcl.2019.08.018 | Plasmodium berghei | 1 |
| 31431364 | 10.1016/j.bmcl.2019.08.018 | MCF7 | 1 |
| 31431364 | 10.1016/j.bmcl.2019.08.018 | HCT-116 | 1 |
| 31431364 | 10.1016/j.bmcl.2019.08.018 | NCI-H460 | 1 |
| 31431364 | 10.1016/j.bmcl.2019.08.018 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine