Compound Detail
CHEMBL4211377
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Basic Information
| ChEMBL ID | CHEMBL4211377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTTJKLNXNZAVSM-RNHBAAACSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
2.91
ALogP
7
HBA
2
HBD
107.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 7.85 | 7.46 | 14.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 14.0 | nM | 7.85 | Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-ba... | 30346772 |
| Serine/threonine-protein kinase ATR | IC50 | = | 86.0 | nM | 7.07 | Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammali... | 28131712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28131712 | 10.1016/j.bmcl.2017.01.045 | ADMET | 3 |
| 30346772 | 10.1021/acs.jmedchem.8b01187 | Serine/threonine-protein kinase ATR | 2 |
| 30346772 | 10.1021/acs.jmedchem.8b01187 | No relevant target | 2 |
| 28131712 | 10.1016/j.bmcl.2017.01.045 | Serine/threonine-protein kinase ATR | 1 |
| 30346772 | 10.1021/acs.jmedchem.8b01187 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine