Compound Detail
CHEMBL3590385
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COc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL3590385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPOJDXQRBLABMR-DHIUTWEWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
2.29
ALogP
9
HBA
3
HBD
135.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2 CHEMBL2150837 | IC50 | 7.0 | 6.95 | 100.0 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.1 | 5.1 | 7943.3 | 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 | = | 100.0 | nM | 7.0 | Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubat... | 26230603 |
| ATPase family AAA domain-containing protein 2 | IC50 | = | 125.89 | nM | 6.9 | Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... | 26230603 |
| Bromodomain-containing protein 4 | IC50 | = | 7943.28 | nM | 5.1 | 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