Compound Detail
CHEMBL442784
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 | CHEMBL442784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUANTWUIPDQMRA-PLNGDYQASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
4.36
ALogP
3
HBA
1
HBD
43.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Tubulin beta chain CHEMBL3394 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 34.0 | nM | 7.47 | Inhibitory concentration value against human MEL-28 or human cancer HeLa tumor c... | 15658869 |
| HT-29 | IC50 | = | 35.0 | nM | 7.46 | Inhibitory concentration value against human colon adenocarcinoma HT-29 tumor ce... | 15658869 |
| HL-60 | IC50 | = | 35.0 | nM | 7.46 | Inhibitory concentration value against human colon carcinoma H-116 or human canc... | 15658869 |
| A549 | IC50 | = | 390.0 | nM | 6.41 | Inhibitory concentration value against human A-549 tumor cell line | 15658869 |
| Tubulin beta chain | IC50 | = | 25000.0 | nM | 4.6 | In vitro inhibitory concentration value against bovine brain tubulin polymerizat... | 15658869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15658869 | 10.1021/jm0310737 | P388 | 1 |
| 15658869 | 10.1021/jm0310737 | A549 | 1 |
| 15658869 | 10.1021/jm0310737 | HT-29 | 1 |
| 15658869 | 10.1021/jm0310737 | NON-PROTEIN TARGET | 1 |
| 15658869 | 10.1021/jm0310737 | HL-60 | 1 |
| 15658869 | 10.1021/jm0310737 | Tubulin beta chain | 1 |
Data from ChEMBL 36 via Core Engine