Compound Detail
CHEMBL4867528
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Basic Information
| ChEMBL ID | CHEMBL4867528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMVHNMPETPMFRJ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
4.17
ALogP
6
HBA
0
HBD
65.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 6.98 | 6.465 | 105.0 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 5.67 | 5.67 | 2120.0 | 1 |
| ATR/ATRIP CHEMBL4106138 | IC50 | 5.31 | 5.31 | 4920.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.12 | 5.12 | 7530.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 4.94 | 4.94 | 11600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 105.0 | nM | 6.98 | Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as s... | 34428039 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 1130.0 | nM | 5.95 | Inhibition of DNA-PK in human HT-144 cells assessed as reduction in gammaH2AX ph... | 34428039 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 2120.0 | nM | 5.67 | Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated f... | 34428039 |
| ATR/ATRIP | IC50 | = | 4920.0 | nM | 5.31 | Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full ... | 34428039 |
| Unchecked | IC50 | = | 7530.0 | nM | 5.12 | Inhibition of PI3K in human MCF7 cells assessed as reduction in phosphorylation ... | 34428039 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 11600.0 | nM | 4.94 | Inhibition of mTOR (unknown origin) using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI-ami... | 34428039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34428039 | 10.1021/acs.jmedchem.1c00762 | DNA-dependent protein kinase catalytic subunit | 2 |
| 34428039 | 10.1021/acs.jmedchem.1c00762 | ATR/ATRIP | 1 |
| 34428039 | 10.1021/acs.jmedchem.1c00762 | Serine-protein kinase ATM | 1 |
| 34428039 | 10.1021/acs.jmedchem.1c00762 | Serine/threonine-protein kinase mTOR | 1 |
| 34428039 | 10.1021/acs.jmedchem.1c00762 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 34428039 | 10.1021/acs.jmedchem.1c00762 | Unchecked | 1 |
| 34428039 | 10.1021/acs.jmedchem.1c00762 | Alpha-1-antitrypsin-related protein | 1 |
Data from ChEMBL 36 via Core Engine