Compound Detail
CHEMBL4533440
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CCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
Basic Information
| ChEMBL ID | CHEMBL4533440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVOIZFFFPDDJHJ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.34
ALogP
8
HBA
2
HBD
124.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.68
IC50 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | Ki | 9.68 | 9.68 | 0.2 | 1 |
| Serine-protein kinase ATM CHEMBL3797 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | Ki | 5.47 | 5.47 | 3350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | Ki | = | 0.21 | nM | 9.68 | Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR e... | 31074988 |
| Serine-protein kinase ATM | Ki | = | 47.0 | nM | 7.33 | Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide ... | 31074988 |
| Serine/threonine-protein kinase ATR | IC50 | = | 76.0 | nM | 7.12 | Inhibition of ATR in human HCT116 cells assessed as reduction in histone H2AX ph... | 31074988 |
| DNA-dependent protein kinase catalytic subunit | Ki | = | 3350.0 | nM | 5.47 | Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWK... | 31074988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31074988 | 10.1021/acs.jmedchem.9b00426 | Serine/threonine-protein kinase ATR | 2 |
| 31074988 | 10.1021/acs.jmedchem.9b00426 | DNA-dependent protein kinase catalytic subunit | 1 |
| 31074988 | 10.1021/acs.jmedchem.9b00426 | Serine-protein kinase ATM | 1 |
| 31074988 | 10.1021/acs.jmedchem.9b00426 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine