Compound Detail
CHEMBL5185411
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Basic Information
| ChEMBL ID | CHEMBL5185411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTXJIGVSRMLIKP-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
281.4
MW (Da)
3.10
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.04
Ki 2 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 9.04 | 9.04 | 0.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | EC50 | 8.15 | 8.15 | 7.1 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.42 | 6.42 | 380.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.17 | 5.17 | 6760.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 0.912 | nM | 9.04 | Antagonist activity at human wild type A3R expressed in Flp-In-CHO cells assesse... | 35707146 |
| Adenosine receptor A1 | EC50 | = | 7.079 | nM | 8.15 | Antagonist activity at human wild type A1R expressed in CHO-K1 cells assessed as... | 35707146 |
| Adenosine receptor A3 | Ki | = | 380.19 | nM | 6.42 | Displacement of CA200645 from NLuc human A3 receptor expressed in HEK293 cells a... | 35707146 |
| Adenosine receptor A1 | Ki | = | 6760.83 | nM | 5.17 | Displacement of CA200645 from NLuc human A1 receptor expressed in HEK293 cells a... | 35707146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35707146 | 10.1021/acsmedchemlett.2c00052 | Adenosine receptor A1 | 2 |
| 35707146 | 10.1021/acsmedchemlett.2c00052 | Adenosine receptor A3 | 2 |
| 35707146 | 10.1021/acsmedchemlett.2c00052 | WI-38 | 1 |
| 35707146 | 10.1021/acsmedchemlett.2c00052 | PC-3 | 1 |
| 35707146 | 10.1021/acsmedchemlett.2c00052 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine