Compound Detail
CHEMBL1941079
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CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1cc(CN2CCOCC2)on1
Basic Information
| ChEMBL ID | CHEMBL1941079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDBBWEVUODWYQD-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
2.70
ALogP
10
HBA
4
HBD
163.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| L6 CHEMBL614793 | IC50 | 6.55 | 6.55 | 279.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.09 | 5.09 | 8060.0 | 1 |
| Giardia intestinalis CHEMBL612652 | IC50 | 4.89 | 4.89 | 12780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 10.0 | nM | 8.0 | Antiplasmodial activity against Trypanosoma brucei rhodesiense assessed as growt... | 25547934 |
| Plasmodium falciparum | IC50 | = | 36.0 | nM | 7.44 | Antiplasmodial activity against Plasmodium falciparum assessed as growth inhibit... | 25547934 |
| Heat shock protein HSP 90-beta | IC50 | = | 40.0 | nM | 7.4 | Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay | 22066525 |
| NCI-H460 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human NCI-H460 after 72 hrs by sulforhodamine B assay | 22066525 |
| L6 | IC50 | = | 279.0 | nM | 6.55 | Cytotoxicity against rat L6 cells | 25547934 |
| Trypanosoma cruzi | IC50 | = | 8060.0 | nM | 5.09 | Antitrypanosomal activity against Trypanosoma cruzi assessed as growth inhibitio... | 25547934 |
| Giardia intestinalis | IC50 | = | 12780.0 | nM | 4.89 | Antiprotozoal activity against Giardia lamblia assessed as growth inhibition | 25547934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22066525 | 10.1021/jm201155e | Mus musculus | 6 |
| 22066525 | 10.1021/jm201155e | NCI-H460 | 1 |
| 22066525 | 10.1021/jm201155e | Heat shock protein HSP 90-beta | 1 |
| 22066525 | 10.1021/jm201155e | A-431 | 1 |
| 25547934 | 10.1016/j.bmcl.2014.12.048 | Trypanosoma cruzi | 1 |
| 25547934 | 10.1016/j.bmcl.2014.12.048 | Trypanosoma brucei rhodesiense | 1 |
| 25547934 | 10.1016/j.bmcl.2014.12.048 | Plasmodium falciparum | 1 |
| 25547934 | 10.1016/j.bmcl.2014.12.048 | Giardia intestinalis | 1 |
| 25547934 | 10.1016/j.bmcl.2014.12.048 | L6 | 1 |
Data from ChEMBL 36 via Core Engine