Compound Detail
CHEMBL5399336
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C[C@@H]1COCCN1c1nc(-c2cc(C(F)(F)F)cc3[nH]ccc23)nc2c(S(C)(=O)=O)csc12
Basic Information
| ChEMBL ID | CHEMBL5399336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMGRTWGDSISYCA-LLVKDONJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
4.49
ALogP
7
HBA
1
HBD
88.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| LoVo CHEMBL614721 | IC50 | 6.28 | 6.28 | 527.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 2.9 | nM | 8.54 | Inhibition of ATR (unknown origin) | 37130473 |
| LoVo | IC50 | = | 527.0 | nM | 6.28 | Antiproliferative activity against human LoVo cells incubated for 72 hrs by CCK-... | 37130473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37130473 | 10.1016/j.ejmech.2023.115370 | Serine/threonine-protein kinase ATR | 1 |
| 37130473 | 10.1016/j.ejmech.2023.115370 | LoVo | 1 |
Data from ChEMBL 36 via Core Engine