Compound Detail
CHEMBL3648340
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C=S(N)(=O)C(C)(C)c1cc(N2CCOC[C@H]2C)nc(-n2c(NC)nc3cc(F)ccc32)n1
Basic Information
| ChEMBL ID | CHEMBL3648340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABHAYFVIZHXJNR-AOODYEMOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
2.05
ALogP
8
HBA
2
HBD
111.2
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 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 7.79 | 7.765 | 16.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 16.18 | nM | 7.79 | Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damag... | - |
| Serine/threonine-protein kinase ATR | IC50 | = | 18.28 | nM | 7.74 | Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damag... | - |
Data from ChEMBL 36 via Core Engine