Compound Detail
CHEMBL5557596
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-n3nnc4c(F)cc(Br)cc43)ccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5557596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSZZKGXDWOXJKC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
10
PK Parameters
3
Publications
0
Known Names
Molecular Properties
554.3
MW (Da)
3.87
ALogP
7
HBA
3
HBD
143.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.31 | 40.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7216.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 143.7 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.412 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1209.57 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 14.52 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.124 | ug.mL-1 | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of CD73 in human MDA-MB-231 cells using AMP substrate measured after ... | 38809692 |
| Unchecked | IC50 | = | 60.0 | nM | 7.22 | Inhibition of recombinant human CD73 expressed in Escherichia coli using AMP as ... | 38809692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38809692 | 10.1021/acs.jmedchem.4c00825 | ADMET | 11 |
| 38809692 | 10.1021/acs.jmedchem.4c00825 | E.G7-OVA | 8 |
| 38809692 | 10.1021/acs.jmedchem.4c00825 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine