Compound Detail
CHEMBL5417816
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CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CC#N)CCn1cc(-c2ccccc2)c2c(N)ncnc21)N[C@@H](Cc1ccccc1)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL5417816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWKDAOZPUJDOSY-PXLJZGITSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
750.8
MW (Da)
5.23
ALogP
11
HBA
3
HBD
177.5
PSA (Ų)
0.05
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.23
EC50 1 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.79 | 5.79 | 1610.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| NHDF CHEMBL614200 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| HeLa S3 CHEMBL4296436 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 1610.0 | nM | 5.79 | Antitrypanosomal activity against Trypanosoma brucei brucei assessed as reductio... | 35763869 |
| CCRF-CEM | IC50 | = | 5900.0 | nM | 5.23 | Cytotoxicity against human CCRF-CEM cells assessed as cell growth inhibition | 35763869 |
| HL-60 | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human HL-60 cells assessed as cell growth inhibition | 35763869 |
| NHDF | IC50 | = | 10400.0 | nM | 4.98 | Cytotoxicity against human NHDF cells assessed as cell growth inhibition | 35763869 |
| HeLa S3 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against human HeLa S3 cells assessed as cell growth inhibition | 35763869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35763869 | 10.1016/j.ejmech.2022.114559 | Trypanosoma brucei brucei | 1 |
| 35763869 | 10.1016/j.ejmech.2022.114559 | HepG2 | 1 |
| 35763869 | 10.1016/j.ejmech.2022.114559 | ADMET | 1 |
| 35763869 | 10.1016/j.ejmech.2022.114559 | HL-60 | 1 |
| 35763869 | 10.1016/j.ejmech.2022.114559 | HeLa S3 | 1 |
| 35763869 | 10.1016/j.ejmech.2022.114559 | NHDF | 1 |
| 35763869 | 10.1016/j.ejmech.2022.114559 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine