Compound Detail
CHEMBL4441015
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CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)OC(C)=O)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4441015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVGUVQPHRILLKF-SSETVUPSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
2.21
ALogP
7
HBA
3
HBD
151.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toxoplasma gondii CHEMBL612888 | EC50 | 7.99 | 7.99 | 10.2 | 2 |
| HFF CHEMBL614071 | EC50 | 6.2 | 6.2 | 632.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toxoplasma gondii | EC50 | = | 10.2 | nM | 7.99 | Antiparasitic activity against Toxoplasma gondii RH infected in human HFF cells ... | 31585276 |
| Toxoplasma gondii | EC50 | = | 10.2 | nM | 7.99 | Antiparasitic activity against Toxoplasma gondii infected in HFF cells assessed ... | 34894691 |
| HFF | EC50 | = | 632.1 | nM | 6.2 | Cytotoxicity against human HFF cells assessed as reduction in cell viability | 31585276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31585276 | 10.1016/j.ejmech.2019.111711 | Toxoplasma gondii | 1 |
| 31585276 | 10.1016/j.ejmech.2019.111711 | HFF | 1 |
| 31585276 | 10.1016/j.ejmech.2019.111711 | Unchecked | 1 |
| 34894691 | 10.1021/acs.jmedchem.1c01569 | Toxoplasma gondii | 1 |
| 34894691 | 10.1021/acs.jmedchem.1c01569 | ADMET | 1 |
| 37871407 | 10.1016/j.ejmech.2023.115885 | Toxoplasma gondii | 1 |
Data from ChEMBL 36 via Core Engine