Compound Detail
CHEMBL5087319
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Cc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
Basic Information
| ChEMBL ID | CHEMBL5087319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYPBPHZMEOCLHP-ISJGIBHGSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
2.59
ALogP
8
HBA
2
HBD
107.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2 CHEMBL2150837 | IC50 | 7.85 | 7.1167 | 14.0 | 3 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 4.6 | 4.6 | 25118.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in ... | 35133824 |
| ATPase family AAA domain-containing protein 2 | IC50 | = | 15.85 | nM | 7.8 | Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in ... | 35133824 |
| ATPase family AAA domain-containing protein 2 | IC50 | = | 1995.26 | nM | 5.7 | Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2A BD (962 to 1119 res... | 35133824 |
| Bromodomain-containing protein 4 | IC50 | = | 25118.86 | nM | 4.6 | Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (u... | 35133824 |
| Bromodomain-containing protein 4 | IC50 | = | 25118.86 | nM | 4.6 | Displacement of Halo-tagged Histone H3.3 from Nanoluc-BRD4 BD1/BD2 (44 to 460 re... | 35133824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35133824 | 10.1021/acs.jmedchem.1c01871 | ATPase family AAA domain-containing protein 2 | 4 |
| 35133824 | 10.1021/acs.jmedchem.1c01871 | Bromodomain-containing protein 4 | 2 |
| 35133824 | 10.1021/acs.jmedchem.1c01871 | No relevant target | 1 |
| 35133824 | 10.1021/acs.jmedchem.1c01871 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine