Compound Detail
CHEMBL5591100
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CCn1cc(-c2cc(OC)c(C(=O)N3CCC4(CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)c(OC)c2)c2ccncc2c1=O
Basic Information
| ChEMBL ID | CHEMBL5591100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXEZSPAYGZVVCZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
800.9
MW (Da)
4.93
ALogP
11
HBA
1
HBD
160.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 9 CHEMBL3108640 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| G-401 CHEMBL613509 | IC50 | 6.73 | 6.73 | 185.0 | 1 |
| HS-SY-2 CHEMBL6066767 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 991.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1499.0 | ng.hr.mL-1 | Mus musculus |
| CL | 48.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.172 | ug.mL-1 | Mus musculus |
| F | 91.0 | % | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 3.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 9 | IC50 | = | 5.0 | nM | 8.3 | Binding affinity to BRD9 (unknown origin) by TR-FRET assay | 39132814 |
| G-401 | IC50 | = | 185.0 | nM | 6.73 | Inhibition of cell viability in human G-401 cells incubated for 4 days by CellTi... | 39132814 |
| HS-SY-2 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of cell viability in human HS-SY-2 cells incubated for 4 days by Cell... | 39132814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39132814 | 10.1021/acs.jmedchem.4c00971 | ADMET | 26 |
| 39132814 | 10.1021/acs.jmedchem.4c00971 | Bromodomain-containing protein 9 | 22 |
| 39132814 | 10.1021/acs.jmedchem.4c00971 | Bromodomain-containing protein 4 | 6 |
| 39132814 | 10.1021/acs.jmedchem.4c00971 | Bromodomain-containing protein 7 | 4 |
| 39132814 | 10.1021/acs.jmedchem.4c00971 | HS-SY-2 | 4 |
| 39132814 | 10.1021/acs.jmedchem.4c00971 | G-401 | 3 |
| 39132814 | 10.1021/acs.jmedchem.4c00971 | Protein cereblon/Bromodomain-containing protein 9 | 2 |
| 39132814 | 10.1021/acs.jmedchem.4c00971 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine