Compound Detail
CHEMBL3355472
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Basic Information
| ChEMBL ID | CHEMBL3355472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSBOHAFEBOHQLU-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
2.42
ALogP
7
HBA
1
HBD
93.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.48
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 30.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 31.0 | mL.min-1.kg-1 | Mus musculus |
| F | 96.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human ATR using ATP substrate measured after 3 hrs | 25589928 |
| Serine/threonine-protein kinase Chk1 | EC50 | = | 3300.0 | nM | 5.48 | Inhibition of full-length Chk1 in HeLa S3 cells assessed as phosphorylation at S... | 25589928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25589928 | 10.1021/ml500352s | Rattus norvegicus | 2 |
| 25589928 | 10.1021/ml500352s | Liver microsome | 2 |
| 25589928 | 10.1021/ml500352s | ADMET | 2 |
| 25589928 | 10.1021/ml500352s | Liver | 1 |
| 25589928 | 10.1021/ml500352s | No relevant target | 1 |
| 25589928 | 10.1021/ml500352s | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 25589928 | 10.1021/ml500352s | Serine/threonine-protein kinase Chk1 | 1 |
| 25589928 | 10.1021/ml500352s | Serine/threonine-protein kinase ATR | 1 |
Data from ChEMBL 36 via Core Engine