Compound Detail
CHEMBL1940934
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CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1940934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAAGVMFQCHEOSD-IYARVYRRSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
4.49
ALogP
8
HBA
5
HBD
170.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| L6 CHEMBL614793 | IC50 | 6.05 | 6.05 | 888.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Giardia intestinalis CHEMBL612652 | IC50 | 5.12 | 5.12 | 7570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta | IC50 | = | 5.4 | nM | 8.27 | Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay | 22066525 |
| Plasmodium falciparum | IC50 | = | 117.0 | nM | 6.93 | Antiplasmodial activity against Plasmodium falciparum assessed as growth inhibit... | 25547934 |
| Trypanosoma brucei rhodesiense | IC50 | = | 126.0 | nM | 6.9 | Antiplasmodial activity against Trypanosoma brucei rhodesiense assessed as growt... | 25547934 |
| NCI-H460 | IC50 | = | 640.0 | nM | 6.19 | Cytotoxicity against human NCI-H460 after 72 hrs by sulforhodamine B assay | 22066525 |
| L6 | IC50 | = | 888.0 | nM | 6.05 | Cytotoxicity against rat L6 cells | 25547934 |
| Trypanosoma cruzi | IC50 | = | 4200.0 | nM | 5.38 | Antitrypanosomal activity against Trypanosoma cruzi assessed as growth inhibitio... | 25547934 |
| Giardia intestinalis | IC50 | = | 7570.0 | nM | 5.12 | Antiprotozoal activity against Giardia lamblia assessed as growth inhibition | 25547934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22066525 | 10.1021/jm201155e | NCI-H460 | 1 |
| 22066525 | 10.1021/jm201155e | Heat shock protein HSP 90-beta | 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