Compound Detail
CHEMBL5985674
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C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]c(C(F)(F)F)nc23)n1
Basic Information
| ChEMBL ID | CHEMBL5985674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZMBZGRDAYEINX-SNVBAGLBSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.02
ALogP
8
HBA
1
HBD
109.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 6.88 | 6.88 | 133.0 | 1 |
| ATR/ATRIP CHEMBL4106138 | IC50 | 5.97 | 5.97 | 1072.0 | 1 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 5.97 | 5.97 | 1072.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 133.0 | nM | 6.88 | pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... | - |
| ATR/ATRIP | IC50 | = | 1072.0 | nM | 5.97 | 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 | = | 1072.0 | nM | 5.97 | 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 | = | 1072.0 | nM | 5.97 | Enzymatic Assay: Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed... | - |
Data from ChEMBL 36 via Core Engine