Compound Detail
CHEMBL5074478
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CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(-c2cc(C(=O)O)ccc2Cl)o1
Basic Information
| ChEMBL ID | CHEMBL5074478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKEZGFZETZHCNE-NVNXTCNLSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
442.9
MW (Da)
5.31
ALogP
6
HBA
2
HBD
136.9
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.98 | 5.76 | 1050.0 | 3 |
| ATPase family AAA domain-containing protein 2 CHEMBL2150837 | IC50 | 5.5 | 5.475 | 3162.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 1050.0 | nM | 5.98 | Anti-proliferative activity against human MDA-MB-231 cells after 72 hrs by MTT a... | 32174193 |
| MDA-MB-231 | IC50 | = | 2060.0 | nM | 5.69 | Anti-proliferative activity against human MDA-MB-231 cells after 48 hrs by MTT a... | 32174193 |
| MDA-MB-231 | IC50 | = | 2430.0 | nM | 5.61 | Anti-proliferative activity against human MDA-MB-231 cells after 24 hrs by MTT a... | 32174193 |
| ATPase family AAA domain-containing protein 2 | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in ... | 35133824 |
| ATPase family AAA domain-containing protein 2 | IC50 | = | 3565.0 | nM | 5.45 | Inhibitory activity against ATAD2 (unknown origin) at bromodomain incubated for ... | 32174193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32174193 | 10.1080/14756366.2020.1740924 | MDA-MB-231 | 30 |
| 32174193 | 10.1080/14756366.2020.1740924 | Unchecked | 4 |
| 32174193 | 10.1080/14756366.2020.1740924 | ATPase family AAA domain-containing protein 2 | 2 |
| 32174193 | 10.1080/14756366.2020.1740924 | Bromodomain-containing protein 2 | 2 |
| 32174193 | 10.1080/14756366.2020.1740924 | Bromodomain-containing protein 3 | 2 |
| 32174193 | 10.1080/14756366.2020.1740924 | Bromodomain-containing protein 4 | 2 |
| 35133824 | 10.1021/acs.jmedchem.1c01871 | ATPase family AAA domain-containing protein 2 | 1 |
| 35133824 | 10.1021/acs.jmedchem.1c01871 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine