Compound Detail
CHEMBL3590390
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Cc1cncc(-c2cnc(N[C@H]3CCNC[C@@H]3OCC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL3590390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRTOKNHDXZZHCJ-ZEQRLZLVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
4.34
ALogP
6
HBA
3
HBD
91.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2 CHEMBL2150837 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 4.9 | 4.9 | 12589.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2 | IC50 | = | 3981.07 | nM | 5.4 | Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... | 26230603 |
| Bromodomain-containing protein 4 | IC50 | = | 12589.25 | nM | 4.9 | Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harb... | 26230603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26230603 | 10.1021/acs.jmedchem.5b00773 | No relevant target | 2 |
| 26230603 | 10.1021/acs.jmedchem.5b00773 | ATPase family AAA domain-containing protein 2 | 1 |
| 26230603 | 10.1021/acs.jmedchem.5b00773 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine