Compound Detail
CHEMBL3355070
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Basic Information
| ChEMBL ID | CHEMBL3355070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRPXBHAXMHTWAE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
2.70
ALogP
6
HBA
1
HBD
87.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 6.49 | 6.49 | 327.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 1.0 | nM | 9.0 | Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphasc... | 25589927 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 327.0 | nM | 6.49 | Inhibition of CHK1 in HeLa S3 cells assessed as inhibition of phosphorylation at... | 25589927 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of PI3Kalpha (unknown origin) | 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