Compound Detail
CHEMBL4760480
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 | CHEMBL4760480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWWWQQYKTOUASO-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.98
ALogP
7
HBA
0
HBD
61.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 9.0 | 7.71 | 1.0 | 2 |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 6.56 | 6.56 | 278.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 105.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 68.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 1.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 1.0 | nM | 9.0 | Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reductio... | 30840447 |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant full-length human VPS34 incubated for 60 mins by ADP-G... | 30840447 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 278.0 | nM | 6.56 | Inhibition of DNA-PK isolated from human HeLa cells assessed as reduction in p53... | 30840447 |
| Serine-protein kinase ATM | IC50 | = | 380.0 | nM | 6.42 | Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimula... | 30840447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30840447 | 10.1021/acs.jmedchem.8b01819 | ADMET | 11 |
| 30840447 | 10.1021/acs.jmedchem.8b01819 | Serine-protein kinase ATM | 2 |
| 30840447 | 10.1021/acs.jmedchem.8b01819 | No relevant target | 1 |
| 30840447 | 10.1021/acs.jmedchem.8b01819 | Serine/threonine-protein kinase ATR | 1 |
| 30840447 | 10.1021/acs.jmedchem.8b01819 | Phosphatidylinositol 3-kinase catalytic subunit type 3 | 1 |
| 30840447 | 10.1021/acs.jmedchem.8b01819 | DNA-dependent protein kinase catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine