Compound Detail
CHEMBL3355071
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C[C@@H]1Cn2ncc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2CN1c1ccnc2[nH]ccc12
Basic Information
| ChEMBL ID | CHEMBL3355071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGAYOLUDSWRLMK-OAHLLOKOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
3.09
ALogP
6
HBA
1
HBD
87.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 6.91 | 6.91 | 123.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 0.5 | nM | 9.3 | Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphasc... | 25589927 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 123.0 | nM | 6.91 | Inhibition of CHK1 in HeLa S3 cells assessed as inhibition of phosphorylation at... | 25589927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25589927 | 10.1021/ml500353p | Serine/threonine-protein kinase ATR | 1 |
| 25589927 | 10.1021/ml500353p | Serine/threonine-protein kinase Chk1 | 1 |
| 25589927 | 10.1021/ml500353p | No relevant target | 1 |
| 25589927 | 10.1021/ml500353p | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine