Compound Detail
CHEMBL4293269
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CCNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
Basic Information
| ChEMBL ID | CHEMBL4293269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAEFRKXGUAROEW-KGLIPLIRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
2.72
ALogP
9
HBA
2
HBD
122.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATR/ATRIP CHEMBL4106138 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATR/ATRIP | IC50 | = | 1.0 | nM | 9.0 | Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian exp... | 29670686 |
| Serine/threonine-protein kinase ATR | IC50 | = | 10.0 | nM | 8.0 | Inhibition of ATR in human HT29 cells assessed as reduction in Chk1 phosphorylat... | 29670686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29670686 | 10.1021/acsmedchemlett.8b00107 | ATR/ATRIP | 1 |
| 29670686 | 10.1021/acsmedchemlett.8b00107 | Serine/threonine-protein kinase ATR | 1 |
Data from ChEMBL 36 via Core Engine