Compound Detail
CHEMBL1766801
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Basic Information
| ChEMBL ID | CHEMBL1766801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVZFTEWCKUYXCM-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
2.67
ALogP
6
HBA
2
HBD
114.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Ki 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | Ki | 7.26 | 7.26 | 55.0 | 2 |
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 30.0 | nM | 7.52 | Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate ... | 21413798 |
| Serine/threonine-protein kinase ATR | Ki | = | 55.0 | nM | 7.26 | Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinas... | - |
| Serine/threonine-protein kinase ATR | Ki | = | 55.0 | nM | 7.26 | Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinas... | - |
| Serine-protein kinase ATM | IC50 | = | 380.0 | nM | 6.42 | Inhibition of full length recombinant ATM after 24 hrs by radiometric phosphate ... | 21413798 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay | 21413798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21413798 | 10.1021/jm101488z | Serine/threonine-protein kinase ATR | 1 |
| 21413798 | 10.1021/jm101488z | Serine-protein kinase ATM | 1 |
| 21413798 | 10.1021/jm101488z | DNA-dependent protein kinase catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine