Compound Detail
CHEMBL4457829
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COc1cc(NC(C)CCCNC(=O)CCC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL4457829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFLFZBWOGFQIJK-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
600.8
MW (Da)
5.67
ALogP
8
HBA
4
HBD
126.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium berghei CHEMBL612653 | IC50 | 6.14 | 6.14 | 726.2 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.65 | 5.65 | 2250.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.55 | 5.55 | 2820.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.95 | 4.95 | 11270.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.73 | 4.73 | 18490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium berghei | IC50 | = | 726.2 | nM | 6.14 | Antiplasmodial activity against liver stage luciferase expressing Plasmodium ber... | 31431364 |
| HEK293 | IC50 | = | 2250.0 | nM | 5.65 | Antiproliferative activity against human HEK293 cells measured after 72 hrs by M... | 31431364 |
| MCF7 | IC50 | = | 2820.0 | nM | 5.55 | Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... | 31431364 |
| HCT-116 | IC50 | = | 11270.0 | nM | 4.95 | Antiproliferative activity against human HCT116 cells measured after 72 hrs by M... | 31431364 |
| Plasmodium falciparum | IC50 | = | 17200.0 | nM | 4.76 | Antiplasmodial activity against asexual chloroquine sensitive blood stage Plasmo... | 31431364 |
| NCI-H460 | IC50 | = | 18490.0 | nM | 4.73 | Antiproliferative activity against human H460 cells measured after 72 hrs by MTT... | 31431364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31431364 | 10.1016/j.bmcl.2019.08.018 | Plasmodium berghei | 2 |
| 31431364 | 10.1016/j.bmcl.2019.08.018 | Plasmodium falciparum | 2 |
| 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