Compound Detail
CHEMBL4764985
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COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL4764985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQCRMLSBGAKPFW-RTPDKIPNSA-N |
2
Targets
5
Activities
2
Assay Types
18
PK Parameters
8
Publications
0
Known Names
Molecular Properties
537.9
MW (Da)
-0.02
ALogP
12
HBA
6
HBD
201.5
PSA (Ų)
0.17
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.66
IC50 2 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | EC50 | 9.66 | 9.38 | 0.2 | 2 |
| 5'-nucleotidase CHEMBL5957 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| 5'-nucleotidase CHEMBL4680034 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 24258.84 | ng.hr.mL-1 | Mus musculus |
| AUC | 1134.95 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 166.75 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 4152.51 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 1054.26 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 941.31 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 7638.04 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 0.18 | L/Kg.hr | Rattus norvegicus |
| CL | 1.22 | L/Kg.hr | Canis lupus familiaris |
| CL | 0.05 | L/Kg.hr | Macaca fascicularis |
| Cmax | 820.0 | nM | Rattus norvegicus |
| Cmax | 42200.0 | nM | Mus musculus |
| Cmax | 1250.0 | nM | Canis lupus familiaris |
| Cmax | 1720.0 | nM | Macaca fascicularis |
| T1/2 | 3.3 | hr | Mus musculus |
| T1/2 | 8.5 | hr | Rattus norvegicus |
| T1/2 | 0.82 | hr | Canis lupus familiaris |
| T1/2 | 4.6 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | EC50 | = | 0.22 | nM | 9.66 | Inhibition of CD73 in human CD8+ T-cells assessed as reduction in AMP-induced AD... | 32865411 |
| 5'-nucleotidase | IC50 | = | 0.25 | nM | 9.6 | Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincuba... | 32865411 |
| 5'-nucleotidase | EC50 | = | 0.79 | nM | 9.1 | Inhibition of CD73 in human NCI-H1568 cells assessed as reduction in AMP-induced... | 32865411 |
| 5'-nucleotidase | EC50 | = | 14.0 | nM | 7.85 | Inhibition of CD73 in mouse EMT6 cells assessed as reduction in AMP-induced ADO ... | 32865411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32865411 | 10.1021/acs.jmedchem.0c01086 | ADMET | 21 |
| 32865411 | 10.1021/acs.jmedchem.0c01086 | 5'-nucleotidase | 12 |
| 32865411 | 10.1021/acs.jmedchem.0c01086 | EMT6 | 3 |
| 32865411 | 10.1021/acs.jmedchem.0c01086 | Unchecked | 2 |
| 32865411 | 10.1021/acs.jmedchem.0c01086 | Cytochrome P450 3A4 | 1 |
| 32865411 | 10.1021/acs.jmedchem.0c01086 | Cytochrome P450 2C8 | 1 |
| 32865411 | 10.1021/acs.jmedchem.0c01086 | Cytochrome P450 2C9 | 1 |
| 37302340 | 10.1016/j.ejmech.2023.115546 | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine