Compound Detail
CHEMBL4873212
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 | CHEMBL4873212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUUYFIBMHLLMSL-QGZVFWFLSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
2.42
ALogP
4
HBA
1
HBD
48.6
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.44
Ki 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 7.44 | 6.455 | 36.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 115.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | Ki | = | 6.0 | nM | 8.22 | Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease... | 33783225 |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 | Ki | = | 9.0 | nM | 8.05 | Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculo... | 33783225 |
| Serine-protein kinase ATM | IC50 | = | 36.2 | nM | 7.44 | Biological Assay: ATM: Recombinant, full length human FLAG-tagged ATM activity (... | - |
| Serine-protein kinase ATM | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimula... | 33783225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33783225 | 10.1021/acs.jmedchem.1c00114 | ADMET | 3 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Serine-protein kinase ATM | 2 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Phosphatidylinositol 3-kinase catalytic subunit type 3 | 1 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Unchecked | 1 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine