Compound Detail
CHEMBL473177
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Cl.Cl.Nc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Basic Information
| ChEMBL ID | CHEMBL473177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGTSMFDRDMMOAN-XZHZQXPNSA-N |
| Parent Compound | CHEMBL535666 |
| Active Moiety | CHEMBL535666 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
413.9
MW (Da)
3.94
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Heme oxygenase 1 CHEMBL5035 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Heme oxygenase 2 CHEMBL3348 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1300.0 | nM | 5.89 | Antimalarial activity against Plasmodium falciparum | 16495054 |
| Heme oxygenase 1 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction ... | 19268600 |
| Heme oxygenase 2 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction a... | 19268600 |
| CHO | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against CHO cell line | 16495054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16495054 | 10.1016/j.bmcl.2006.01.122 | CHO | 2 |
| 16495054 | 10.1016/j.bmcl.2006.01.122 | Plasmodium falciparum | 1 |
| 19268600 | 10.1016/j.bmc.2009.01.078 | Heme oxygenase 1 | 1 |
| 19268600 | 10.1016/j.bmc.2009.01.078 | Heme oxygenase 2 | 1 |
| 19268600 | 10.1016/j.bmc.2009.01.078 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine