Compound Detail
CHEMBL5575600
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Basic Information
| ChEMBL ID | CHEMBL5575600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYYKNMAYZDJNLK-JOCHJYFZSA-N |
4
Targets
4
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
4.08
ALogP
7
HBA
0
HBD
71.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 35.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 39.0 | % | Rattus norvegicus |
| F | 9.0 | % | Canis lupus familiaris |
| Fu | 0.14 | - | Rattus norvegicus |
| Fu | 0.23 | - | Canis lupus familiaris |
| Fu | 0.08 | - | Homo sapiens |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 3.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 6.31 | nM | 8.2 | Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Ho... | 38306388 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 501.19 | nM | 6.3 | Inhibition of mTOR in human MDA-MB-468 cells incubated for 2.5 hrs by Alexa Fluo... | 38306388 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 1584.89 | nM | 5.8 | Inhibition of DNA-PK (unknown origin) | 38306388 |
| Serine/threonine-protein kinase ATR | IC50 | = | 3981.07 | nM | 5.4 | Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Ho... | 38306388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38306388 | 10.1021/acs.jmedchem.3c02277 | ADMET | 15 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | No relevant target | 2 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | Serine-protein kinase ATM | 1 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | Serine/threonine-protein kinase ATR | 1 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | Serine/threonine-protein kinase mTOR | 1 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | DNA-dependent protein kinase catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine