Compound Detail
CHEMBL104423
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL104423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDQRQIVZYUSFGL-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
2.65
ALogP
5
HBA
2
HBD
60.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 8.37 | 8.26 | 4.3 | 2 |
| CH1 CHEMBL614455 | IC50 | 8.3 | 8.225 | 5.0 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 8.15 | 8.15 | 7.0 | 2 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 4.3 | nM | 8.37 | The compound was tested for cytotoxic activity against A2780 cell line(human ova... | 11123989 |
| CH1 | IC50 | = | 5.0 | nM | 8.3 | The compound was tested for cytotoxic activity against CH1/Cs cell line(human ov... | 11123989 |
| HT-29 | IC50 | = | 7.0 | nM | 8.15 | The compound was tested for cytotoxic activity against HT-29 cell line(human col... | 11123989 |
| A2780 | IC50 | = | 7.0 | nM | 8.15 | The compound was tested for cytotoxic activity against A2780/Cs cell line(human ... | 11123989 |
| CH1 | IC50 | = | 7.0 | nM | 8.15 | The compound was tested for cytotoxic activity against CH1 cell line(human ovari... | 11123989 |
| Homo sapiens | IC50 | = | 7.0 | nM | 8.15 | In vitro cytotoxic activity against human colon adenocarcinoma (HT-29). | 12825949 |
| HT-29 | IC50 | = | 7.0 | nM | 8.15 | Cytotoxicity against human HT-29 cells after 144 hrs | 18774722 |
| SK-OV-3 | IC50 | = | 110.0 | nM | 6.96 | The compound was tested for cytotoxic activity against SKOV-3 cell line(human ov... | 11123989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11123989 | 10.1021/jm000131a | Nucleic Acid | 3 |
| 12825949 | 10.1021/jm030820x | ADMET | 3 |
| 11123989 | 10.1021/jm000131a | A2780 | 2 |
| 11123989 | 10.1021/jm000131a | CH1 | 2 |
| 11123989 | 10.1021/jm000131a | HT-29 | 1 |
| 11123989 | 10.1021/jm000131a | SK-OV-3 | 1 |
| 12825949 | 10.1021/jm030820x | Homo sapiens | 1 |
| 18774722 | 10.1016/j.bmc.2008.08.027 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine