Compound Detail
CHEMBL4292222
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 | CHEMBL4292222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAESZHBCOSRELJ-KGVSQERTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
4.41
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.27 | 5.27 | 5420.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.22 | 5.22 | 6050.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.16 | 5.16 | 6880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | IC50 | = | 570.0 | nM | 6.24 | Inhibition of human IMPDH2 using IMP as substrate in presence of NAD+ after 30 m... | 30223117 |
| MDA-MB-231 | IC50 | = | 5420.0 | nM | 5.27 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 30223117 |
| U-87 MG | IC50 | = | 6050.0 | nM | 5.22 | Cytotoxicity against human U87MG cells assessed as reduction in cell viability a... | 30223117 |
| DU-145 | IC50 | = | 6880.0 | nM | 5.16 | Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... | 30223117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30223117 | 10.1016/j.ejmech.2018.09.016 | Inosine-5'-monophosphate dehydrogenase 2 | 2 |
| 30223117 | 10.1016/j.ejmech.2018.09.016 | NIH3T3 | 2 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 30223117 | 10.1016/j.ejmech.2018.09.016 | MDA-MB-231 | 1 |
| 30223117 | 10.1016/j.ejmech.2018.09.016 | DU-145 | 1 |
| 30223117 | 10.1016/j.ejmech.2018.09.016 | U-87 MG | 1 |
Data from ChEMBL 36 via Core Engine