Compound Detail
CHEMBL136175
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Basic Information
| ChEMBL ID | CHEMBL136175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVEXJVSIBYWJHR-JXMROGBWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
3.63
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.6 | 4.6 | 25100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 16500.0 | nM | 4.78 | Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 | 11728189 |
| HCT-116 | IC50 | = | 25100.0 | nM | 4.6 | Antiproliferative activity against human HCT116 cells | 17804245 |
| ADMET | IC50 | = | 30000.0 | nM | 4.52 | Antiproliferative activity against human CCL186 cells | 17804245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17804245 | 10.1016/j.bmc.2007.07.042 | HCT-116 | 2 |
| 11728189 | 10.1021/jm0101747 | Plasmodium falciparum | 1 |
| 17804245 | 10.1016/j.bmc.2007.07.042 | MCF7 | 1 |
| 17804245 | 10.1016/j.bmc.2007.07.042 | ADMET | 1 |
| 17964170 | 10.1016/j.bmc.2007.10.006 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine