Compound Detail
CHEMBL4541587
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CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL4541587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEOFJQBDUVLXHQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.0
MW (Da)
4.60
ALogP
8
HBA
2
HBD
124.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.62
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Serine-protein kinase ATM CHEMBL3797 | Ki | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | Ki | = | 2.4 | nM | 8.62 | Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR e... | 31074988 |
| Serine/threonine-protein kinase ATR | IC50 | = | 130.0 | nM | 6.89 | Inhibition of ATR in human HCT116 cells assessed as reduction in histone H2AX ph... | 31074988 |
| Serine-protein kinase ATM | Ki | = | 190.0 | nM | 6.72 | Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide ... | 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