Compound Detail
CHEMBL1256989
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Basic Information
| ChEMBL ID | CHEMBL1256989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVZXKRFANTWCEF-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
370.2
MW (Da)
3.27
ALogP
4
HBA
1
HBD
98.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| V79 CHEMBL614074 | IC50 | 8.52 | 6.42 | 3.0 | 2 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.35 | 5.915 | 450.0 | 2 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.19 | 4.19 | 64800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| V79 | IC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against Chinese hamster V79 cells transfected with Es... | 21620697 |
| SK-OV-3 | IC50 | = | 450.0 | nM | 6.35 | Antiproliferative activity against human SKOV3 cells transfected with Escherichi... | 21620697 |
| Trypanosoma brucei | IC50 | = | 1800.0 | nM | 5.75 | Antiparasitic activity against Trypanosoma brucei BSF after 3 days by Alamar blu... | 20028822 |
| SK-OV-3 | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human SKOV3 cells | 30295477 |
| V79 | IC50 | = | 48000.0 | nM | 4.32 | Antiproliferative activity against Chinese hamster V79 cells assessed as reducti... | 21620697 |
| THP-1 | IC50 | = | 64800.0 | nM | 4.19 | Cytotoxicity against human THP1 cells after 6 days by Alamar blue assay | 20028822 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21620697 | 10.1016/j.bmcl.2011.05.009 | SK-OV-3 | 5 |
| 21620697 | 10.1016/j.bmcl.2011.05.009 | V79 | 3 |
| 21620697 | 10.1016/j.bmcl.2011.05.009 | Unchecked | 2 |
| 20028822 | 10.1128/aac.01213-09 | ADMET | 1 |
| 20028822 | 10.1128/aac.01213-09 | THP-1 | 1 |
| 20028822 | 10.1128/aac.01213-09 | Trypanosoma brucei | 1 |
| 21620697 | 10.1016/j.bmcl.2011.05.009 | Trypanosoma cruzi | 1 |
| 21620697 | 10.1016/j.bmcl.2011.05.009 | Trypanosoma brucei | 1 |
| 21620697 | 10.1016/j.bmcl.2011.05.009 | Leishmania major | 1 |
| 30295477 | 10.1021/acs.jmedchem.8b00147 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine