Compound Detail
CHEMBL4874640
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Basic Information
| ChEMBL ID | CHEMBL4874640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZLLSBHPQYLGLH-QRQLOZEOSA-N |
4
Targets
6
Activities
3
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
2.28
ALogP
4
HBA
1
HBD
48.6
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
IC50 2 meas. best 8.02
Kd 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 8.02 | 7.28 | 9.6 | 2 |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165 | Ki | 7.01 | 7.01 | 98.0 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Kd | 5.34 | 5.34 | 4600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1400.0 | nM.hr.kg/mg | Mus musculus |
| AUC | 320.0 | nM.hr.kg/mg | Mus musculus |
| CL | 75.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 33.33 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 2.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | Ki | = | 2.0 | nM | 8.7 | Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease... | 33783225 |
| Serine-protein kinase ATM | IC50 | = | 9.6 | nM | 8.02 | Biological Assay: ATM: Recombinant, full length human FLAG-tagged ATM activity (... | - |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 | Ki | = | 98.0 | nM | 7.01 | Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculo... | 33783225 |
| DNA-dependent protein kinase catalytic subunit | Ki | = | 180.0 | nM | 6.75 | Inhibition of DNA-PK isolated from human HeLa nuclear extract using full length ... | 33783225 |
| Serine-protein kinase ATM | IC50 | = | 290.0 | nM | 6.54 | Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimula... | 33783225 |
| Serine/threonine-protein kinase mTOR | Kd | = | 4600.0 | nM | 5.34 | Binding affinity to mTOR (unknown origin) | 33783225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33783225 | 10.1021/acs.jmedchem.1c00114 | ADMET | 10 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Serine-protein kinase ATM | 2 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Unchecked | 2 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Phosphatidylinositol 3-kinase catalytic subunit type 3 | 1 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | No relevant target | 1 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | DNA-dependent protein kinase catalytic subunit | 1 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Serine/threonine-protein kinase ATR | 1 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine