Compound Detail
CHEMBL3355078
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C[C@@H]1[C@@H](C)n2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12
Basic Information
| ChEMBL ID | CHEMBL3355078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTBVBNYGDIEVPZ-HUUCEWRRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.6
MW (Da)
2.87
ALogP
6
HBA
1
HBD
87.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphasc... | 25589927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25589927 | 10.1021/ml500353p | Cytochrome P450 3A4 | 1 |
| 25589927 | 10.1021/ml500353p | Serine/threonine-protein kinase ATR | 1 |
Data from ChEMBL 36 via Core Engine