Compound Detail
CHEMBL4472144
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COc1cc(NC(C)CCCNC(=O)/C=C\C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL4472144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUVCKOQMGFGGBE-YPKPFQOOSA-N |
5
Targets
5
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 5 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium berghei CHEMBL612653 | IC50 | 6.45 | 6.45 | 358.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.5 | 5.5 | 3140.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.04 | 5.04 | 9190.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.85 | 4.85 | 14110.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.76 | 4.76 | 17470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium berghei | IC50 | = | 358.4 | nM | 6.45 | Antiplasmodial activity against liver stage luciferase expressing Plasmodium ber... | 31431364 |
| MCF7 | IC50 | = | 3140.0 | nM | 5.5 | Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... | 31431364 |
| HCT-116 | IC50 | = | 9190.0 | nM | 5.04 | Antiproliferative activity against human HCT116 cells measured after 72 hrs by M... | 31431364 |
| NCI-H460 | IC50 | = | 14110.0 | nM | 4.85 | Antiproliferative activity against human H460 cells measured after 72 hrs by MTT... | 31431364 |
| HEK293 | IC50 | = | 17470.0 | nM | 4.76 | 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 berghei | 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