Compound Detail
CHEMBL2441158
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Basic Information
| ChEMBL ID | CHEMBL2441158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYQSQNOHXNUOLZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
360.2
MW (Da)
4.22
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.44
EC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHO CHEMBL613853 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Vero CHEMBL391 | EC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
| T1/2 | 0.1133 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHO | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against CHO cells by MTT assay | 24373723 |
| Vero | EC50 | = | 4700.0 | nM | 5.33 | Cytotoxicity against african green monkey Vero cells after 72 hrs by MTT assay | 24075144 |
| Plasmodium falciparum | IC50 | = | 5300.0 | nM | 5.28 | Antiplasmodial activity against chloroquine-sensitive asexual erythrocytic stage... | 24373723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24075144 | 10.1016/j.bmc.2013.08.048 | Mycobacterium tuberculosis | 3 |
| 24075144 | 10.1016/j.bmc.2013.08.048 | Liver microsomes | 1 |
| 24075144 | 10.1016/j.bmc.2013.08.048 | Liver | 1 |
| 24075144 | 10.1016/j.bmc.2013.08.048 | ADMET | 1 |
| 24075144 | 10.1016/j.bmc.2013.08.048 | Vero | 1 |
| 24373723 | 10.1016/j.bmcl.2013.12.022 | Unchecked | 1 |
| 24373723 | 10.1016/j.bmcl.2013.12.022 | CHO | 1 |
| 24373723 | 10.1016/j.bmcl.2013.12.022 | Plasmodium falciparum | 1 |
| 24373723 | 10.1016/j.bmcl.2013.12.022 | No relevant target | 1 |
| 24373723 | 10.1016/j.bmcl.2013.12.022 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine