Compound Detail
CHEMBL5965790
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COC(=O)N1CCS(=O)(=Nc2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL5965790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUVIBSPKDKFDLJ-OAHLLOKOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
2.43
ALogP
9
HBA
1
HBD
125.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATR/ATRIP CHEMBL4106138 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATR/ATRIP | IC50 | = | 2.0 | nM | 8.7 | Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expresse... | - |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 2.0 | nM | 8.7 | ATR/ATRIP Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were c... | - |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 2.0 | nM | 8.7 | Enzymatic Assay: Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed... | - |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 27.0 | nM | 7.57 | pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... | - |
Data from ChEMBL 36 via Core Engine