Compound Detail
CHEMBL3143984
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
Basic Information
| ChEMBL ID | CHEMBL3143984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXYRZDAGKTVQIL-IOSLPCCCSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
281.3
MW (Da)
-1.81
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.46
Ki 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 5.46 | 5.46 | 3440.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.11 | 5.11 | 7700.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 3440.0 | nM | 5.46 | Inhibition of Adenylyl cyclase activity in rat cortical membranes | 11881988 |
| Adenosine receptor A1 | Ki | = | 7700.0 | nM | 5.11 | Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine ... | 11881988 |
| K562 | IC50 | = | 53000.0 | nM | 4.28 | In vitro inhibitory activity against human myelogenous leukemia K562 cell line | 16033277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881988 | 10.1021/jm0102755 | Rattus norvegicus | 2 |
| 16033277 | 10.1021/jm048944c | K562 | 2 |
| 11881988 | 10.1021/jm0102755 | Adenosine receptor A1 | 1 |
| 11881988 | 10.1021/jm0102755 | Adenosine receptor A2a | 1 |
| 11881988 | 10.1021/jm0102755 | Adenosine receptor A3 | 1 |
| 11881988 | 10.1021/jm0102755 | Adenosine receptors; A1 & A2a | 1 |
| 11881988 | 10.1021/jm0102755 | Adenosine receptors; A1 & A3 | 1 |
| 16033277 | 10.1021/jm048944c | HT-29 | 1 |
| 16033277 | 10.1021/jm048944c | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine