Compound Detail
CHEMBL3590380
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Cc1cc2c(-c3cccnc3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL3590380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QANQXXMEQLYMTN-FGZHOGPDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
2.88
ALogP
7
HBA
3
HBD
101.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2 CHEMBL2150837 | IC50 | 6.7 | 6.65 | 199.5 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.2 | 5.2 | 6309.6 | 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 | = | 199.53 | nM | 6.7 | Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubat... | 26230603 |
| ATPase family AAA domain-containing protein 2 | IC50 | = | 251.19 | nM | 6.6 | Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... | 26230603 |
| Bromodomain-containing protein 4 | IC50 | = | 6309.57 | nM | 5.2 | 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 | ATPase family AAA domain-containing protein 2 | 2 |
| 26230603 | 10.1021/acs.jmedchem.5b00773 | No relevant target | 2 |
| 26230603 | 10.1021/acs.jmedchem.5b00773 | Bromodomain-containing protein 4 | 1 |
| 26230603 | 10.1021/acs.jmedchem.5b00773 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine