Compound Detail
CHEMBL2441129
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CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)nn1
Basic Information
| ChEMBL ID | CHEMBL2441129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPERCHXBOIBCRO-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
514.9
MW (Da)
3.42
ALogP
9
HBA
1
HBD
120.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.75 | 5.75 | 1760.0 | 1 |
| SF-295 CHEMBL614908 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| OVCAR-8 CHEMBL612555 | IC50 | 5.48 | 5.48 | 3320.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human PBMC cells after 72 hrs by MTT assay | - |
| HL-60 | IC50 | = | 1760.0 | nM | 5.75 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | - |
| SF-295 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human SF295 cells after 72 hrs by MTT assay | - |
| HCT-116 | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | - |
| OVCAR-8 | IC50 | = | 3320.0 | nM | 5.48 | Cytotoxicity against human OVCAR8 cells after 72 hrs by MTT assay | - |
| Trypanosoma cruzi | IC50 | = | 8200.0 | nM | 5.09 | Antitrypanosomal activity against trypomastigote form of Trypanosoma cruzi Y ass... | 24074878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00371C | PBMC | 3 |
| 24074878 | 10.1016/j.bmc.2013.08.055 | Trypanosoma cruzi | 2 |
| - | 10.1039/C4MD00371C | HCT-116 | 2 |
| - | 10.1039/C4MD00371C | OVCAR-8 | 2 |
| 24074878 | 10.1016/j.bmc.2013.08.055 | Unchecked | 1 |
| 24074878 | 10.1016/j.bmc.2013.08.055 | ADMET | 1 |
| - | 10.1039/C4MD00371C | HL-60 | 1 |
| - | 10.1039/C4MD00371C | SF-295 | 1 |
Data from ChEMBL 36 via Core Engine