Compound Detail
CHEMBL5197567
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Basic Information
| ChEMBL ID | CHEMBL5197567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZYBKMYRXKUZSF-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
3.64
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.33
IC50 2 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 9.33 | 9.33 | 0.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | EC50 | 8.82 | 8.82 | 1.5 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.38 | 5.38 | 4150.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 0.4677 | nM | 9.33 | Antagonist activity at human wild type A3R expressed in Flp-In-CHO cells assesse... | 35707146 |
| Adenosine receptor A1 | EC50 | = | 1.514 | nM | 8.82 | Antagonist activity at human wild type A1R expressed in CHO-K1 cells assessed as... | 35707146 |
| HCT-116 | IC50 | = | 4150.0 | nM | 5.38 | Cytotoxicity against human HCT-116 cells assessed as cell viability incubated fo... | 35707146 |
| PC-3 | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human PC-3 cells assessed as cell viability incubated for 7... | 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