Compound Detail
CHEMBL222088
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Basic Information
| ChEMBL ID | CHEMBL222088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKRHVFMXQYHPDB-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
2.87
ALogP
7
HBA
1
HBD
102.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.22
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 7.22 | 7.04 | 60.0 | 3 |
| MRC5 CHEMBL614181 | EC50 | 6.55 | 6.55 | 280.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 30.0 | nM | 7.52 | Growth inhibition of human HCT116 cells after 72 hrs by MTT assay | 17343370 |
| Trypanosoma brucei | EC50 | = | 60.0 | nM | 7.22 | Antitrypanosomal activity against wild type Trypanosoma brucei after 3 days by r... | 22264753 |
| Trypanosoma brucei | EC50 | = | 80.0 | nM | 7.1 | Antitrypanosomal activity against P2/AT1 double knockout Trypanosoma brucei afte... | 22264753 |
| Trypanosoma brucei | EC50 | = | 160.0 | nM | 6.8 | Antitrypanosomal activity against blood stream form of Trypanosoma brucei after ... | 22264753 |
| MRC5 | EC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human MRC5 cells after 3 days by resazurin-based fluorescen... | 22264753 |
| A549 | IC50 | = | 500.0 | nM | 6.3 | Growth inhibition of human A549 cells after 72 hrs by MTT assay | 17343370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22264753 | 10.1016/j.bmc.2011.12.018 | Trypanosoma brucei | 4 |
| 17343370 | 10.1021/jm061163m | NON-PROTEIN TARGET | 2 |
| 17343370 | 10.1021/jm061163m | HCT-116 | 2 |
| 17343370 | 10.1021/jm061163m | SK-MEL-5 | 1 |
| 17343370 | 10.1021/jm061163m | A549 | 1 |
| 22264753 | 10.1016/j.bmc.2011.12.018 | MRC5 | 1 |
| 22264753 | 10.1016/j.bmc.2011.12.018 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine