Compound Detail
CHEMBL27443
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CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL27443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKCLWEHDFACXKR-RUVJYUCVSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
318.3
MW (Da)
-1.17
ALogP
8
HBA
4
HBD
139.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.52
Kd 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.52 | 7.52 | 29.9 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.5 | 7.5 | 31.8 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Endoplasmin CHEMBL1075323 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Endoplasmin CHEMBL1075323 | Kd | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 29.9 | nM | 7.52 | Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosin... | 11392549 |
| Adenosine receptor A1 | Ki | = | 31.8 | nM | 7.5 | Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 recep... | 11392549 |
| Adenosine receptor A2a | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membran... | 11392549 |
| Endoplasmin | Ki | = | 470.0 | nM | 6.33 | Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fl... | 33738064 |
| Endoplasmin | Kd | = | 2300.0 | nM | 5.64 | Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fl... | 33738064 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738064 | 10.1021/acsmedchemlett.0c00509 | Heat shock protein HSP 90-alpha | 3 |
| 33738064 | 10.1021/acsmedchemlett.0c00509 | Endoplasmin | 2 |
| 11392549 | 10.1016/s0960-894x(01)00213-x | Adenosine receptor A1 | 1 |
| 11392549 | 10.1016/s0960-894x(01)00213-x | Adenosine receptor A2a | 1 |
| 11392549 | 10.1016/s0960-894x(01)00213-x | Adenosine receptor A3 | 1 |
| 33738064 | 10.1021/acsmedchemlett.0c00509 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine