Compound Detail
CHEMBL1288747
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Basic Information
| ChEMBL ID | CHEMBL1288747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYPDVGZTNAGQLE-AATRIKPKSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
2.31
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.12 | 5.065 | 7500.0 | 2 |
| PC-3 CHEMBL390 | IC50 | 4.39 | 4.39 | 40230.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.3 | 4.3 | 49740.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.18 | 4.18 | 65380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 7500.0 | nM | 5.12 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 af... | 21044845 |
| Plasmodium falciparum | IC50 | = | 9700.0 | nM | 5.01 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 af... | 21044845 |
| PC-3 | IC50 | = | 40230.0 | nM | 4.39 | Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay | 30108729 |
| HCT-116 | IC50 | = | 49740.0 | nM | 4.3 | Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay | 30108729 |
| MCF7 | IC50 | = | 65380.0 | nM | 4.18 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 30108729 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21044845 | 10.1016/j.bmc.2010.10.009 | Plasmodium falciparum | 3 |
| 27908756 | 10.1016/j.bmc.2016.11.023 | Unchecked | 3 |
| 27908756 | 10.1016/j.bmc.2016.11.023 | NON-PROTEIN TARGET | 2 |
| 30108729 | 10.1039/C7MD00267J | HCT-116 | 1 |
| 30108729 | 10.1039/C7MD00267J | PC-3 | 1 |
| 30108729 | 10.1039/C7MD00267J | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine