Compound Detail
CHEMBL3355476
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Basic Information
| ChEMBL ID | CHEMBL3355476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYTYLKIUCFTVLF-LLVKDONJSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
2.88
ALogP
6
HBA
1
HBD
71.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 66.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human ATR using ATP substrate measured after 3 hrs | 25589928 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 96.0 | nM | 7.02 | 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 | 3 |
| 25589928 | 10.1021/ml500352s | ADMET | 2 |
| 25589928 | 10.1021/ml500352s | No relevant target | 1 |
| 25589928 | 10.1021/ml500352s | Serine/threonine-protein kinase Chk1 | 1 |
| 25589928 | 10.1021/ml500352s | Serine/threonine-protein kinase ATR | 1 |
| 25589928 | 10.1021/ml500352s | Cytochrome P450 3A4 | 1 |
| 25589928 | 10.1021/ml500352s | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine