Compound Detail
CHEMBL3764768
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Basic Information
| ChEMBL ID | CHEMBL3764768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJHWUYUPCVHLDZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
2.77
ALogP
11
HBA
2
HBD
152.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 18.8 | mL.min-1.kg-1 | Homo sapiens |
| CL | 45.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 329.4 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 4.0 | hr | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 0.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence as... | 26632965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26632965 | 10.1021/acs.jmedchem.5b01092 | Liver microsome | 6 |
| 26632965 | 10.1021/acs.jmedchem.5b01092 | Serine-protein kinase ATM | 4 |
| 26632965 | 10.1021/acs.jmedchem.5b01092 | No relevant target | 4 |
| 26632965 | 10.1021/acs.jmedchem.5b01092 | Molecular identity unknown | 4 |
| 26632965 | 10.1021/acs.jmedchem.5b01092 | Plasma | 3 |
| 26632965 | 10.1021/acs.jmedchem.5b01092 | ADMET | 3 |
| 26632965 | 10.1021/acs.jmedchem.5b01092 | BJ | 1 |
| 26632965 | 10.1021/acs.jmedchem.5b01092 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine