Compound Detail
CHEMBL4740383
ETRUMADENANT 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL4740383 |
| Name | ETRUMADENANT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | BUXIAWLTBSXYSW-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
4
PK Parameters
8
Publications
3
Known Names
8
Indications
2
Mechanisms
Molecular Properties
426.5
MW (Da)
2.84
ALogP
9
HBA
2
HBD
139.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Adenosine A2a receptor antagonist | ANTAGONIST | Adenosine receptor A2a | ✓ | ✓ |
| Adenosine A2b receptor antagonist | ANTAGONIST | Adenosine receptor A2b | ✓ | ✓ |
Indications
Carcinoma, Non-Small-Cell Lung Carcinoma, Pancreatic Ductal Prostatic Neoplasms Prostatic Neoplasms Prostatic Neoplasms, Castration-Resistant Rectal Neoplasms Colorectal Neoplasms Neoplasms
Activity Summary
IC50 3 meas. best 8.12
Ki 3 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.07 | 8.945 | 0.9 | 2 |
| Adenosine receptor A2b CHEMBL255 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.5 | 7.5 | 31.4 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.06 | 7.06 | 87.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 2748.08 | nM | Homo sapiens |
| T1/2 | 20.0 | hr | Homo sapiens |
| Tmax | 2.0 | hr | Homo sapiens |
| Tmax | 1.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.8511 | nM | 9.07 | Antagonist activity at adenosine 2A receptor (unknown origin) | 38483150 |
| Adenosine receptor A2a | Ki | = | 1.5 | nM | 8.82 | Antagonist activity at adenosine A2A receptor (unknown origin) | 34695776 |
| Adenosine receptor A2b | Ki | = | 3.162 | nM | 8.5 | Antagonist activity at adenosine 2B receptor (unknown origin) | 38483150 |
| Adenosine receptor A2a | IC50 | = | 7.5 | nM | 8.12 | Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells... | 38483150 |
| Adenosine receptor A2b | IC50 | = | 31.4 | nM | 7.5 | Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells... | 38483150 |
| Adenosine receptor A1 | IC50 | = | 87.3 | nM | 7.06 | Antagonist activity at human Adenosine A1 receptor overexpressed in HEK293 cells... | 38483150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32667814 | 10.1021/acs.jmedchem.0c00237 | ADMET | 4 |
| 38483150 | 10.1021/acs.jmedchem.4c00250 | Adenosine receptor A2a | 2 |
| 38483150 | 10.1021/acs.jmedchem.4c00250 | Adenosine receptor A2b | 2 |
| 32667814 | 10.1021/acs.jmedchem.0c00237 | Adenosine receptor A2a | 1 |
| 32667814 | 10.1021/acs.jmedchem.0c00237 | Adenosine receptor A2b | 1 |
| 34695776 | 10.1016/j.ejmech.2021.113907 | Adenosine receptor A2a | 1 |
| 38483150 | 10.1021/acs.jmedchem.4c00250 | Unchecked | 1 |
| 38483150 | 10.1021/acs.jmedchem.4c00250 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine