Compound Detail
CHEMBL4475619
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OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(-c6ccccc6)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4475619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWJIVFICFJJKOS-HUBRGWSESA-N |
2
Targets
2
Activities
2
Assay Types
12
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
1.43
ALogP
10
HBA
3
HBD
120.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.4
Ki 1 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL4523271 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 9800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 15300.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 23200.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 266.09 | nM | Mus musculus |
| Cmax | 1105.31 | nM | Mus musculus |
| Cmax | 1883.12 | nM | Mus musculus |
| Cmax | 3234.06 | nM | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | Ki | = | 5.3 | nM | 8.28 | Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacter... | 31002508 |
| Mycobacterium tuberculosis | EC50 | = | 4000.0 | nM | 5.4 | Antimycobacterial activity against Mycobacterium tuberculosis MC2 7000 after 6 d... | 31002508 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31002508 | 10.1021/acs.jmedchem.9b00020 | ADMET | 15 |
| 31002508 | 10.1021/acs.jmedchem.9b00020 | Adenosine kinase | 3 |
| 31002508 | 10.1021/acs.jmedchem.9b00020 | Mycobacterium tuberculosis | 1 |
| 31002508 | 10.1021/acs.jmedchem.9b00020 | NHDF | 1 |
Data from ChEMBL 36 via Core Engine