Compound Detail
CHEMBL2170787
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
CC(C)[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
Basic Information
| ChEMBL ID | CHEMBL2170787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKUIYLBPJCABPX-OIBVFGGESA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
377.9
MW (Da)
2.24
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.12
EC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.12 | 7.12 | 76.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.11 | 6.11 | 780.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.8 | 5.8 | 1570.0 | 1 |
| Enterovirus A71 CHEMBL612436 | EC50 | 4.92 | 4.86 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 76.0 | nM | 7.12 | Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cell... | 22921089 |
| Adenosine receptor A3 | Ki | = | 780.0 | nM | 6.11 | Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... | 22921089 |
| Adenosine receptor A2a | Ki | = | 1570.0 | nM | 5.8 | Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK2... | 22921089 |
| Enterovirus A71 | EC50 | = | 12000.0 | nM | 4.92 | Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... | 33031923 |
| Enterovirus A71 | EC50 | = | 16000.0 | nM | 4.8 | Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... | 33031923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22921089 | 10.1021/jm300965a | Adenosine receptor A1 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Enterovirus A71 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Vero 76 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Unchecked | 2 |
| 22921089 | 10.1021/jm300965a | Adenosine receptor A3 | 1 |
| 22921089 | 10.1021/jm300965a | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine