Compound Detail
CHEMBL4546538
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COc1cc(NC(C)CCCNC(=O)/C=C/C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL4546538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUVCKOQMGFGGBE-BUHFOSPRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
5.45
ALogP
8
HBA
4
HBD
126.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium berghei CHEMBL612653 | IC50 | 6.7 | 6.7 | 198.1 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium berghei | IC50 | = | 198.1 | nM | 6.7 | Antiplasmodial activity against liver stage luciferase expressing Plasmodium ber... | 31431364 |
| MCF7 | IC50 | = | 9300.0 | nM | 5.03 | Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... | 31431364 |
| Plasmodium falciparum | IC50 | = | 14600.0 | nM | 4.84 | Antiplasmodial activity against asexual chloroquine sensitive blood stage Plasmo... | 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