Compound Detail
CHEMBL5556250
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CC(C)(C#N)c1ccc(CC(OCc2n[nH]c3cc(-n4nnc5c(F)cc(Br)cc54)ccc23)(C(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL5556250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJFDBWMRGHLSSO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
621.4
MW (Da)
4.67
ALogP
8
HBA
3
HBD
167.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.42 | 6.29 | 380.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 380.0 | nM | 6.42 | Inhibition of CD73 in human MDA-MB-231 cells using AMP substrate measured after ... | 38809692 |
| Unchecked | IC50 | = | 690.0 | nM | 6.16 | 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 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine