Compound Detail
CHEMBL3746512
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(I)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3746512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DILMSJYJOSOLCR-DYRGRVSNSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
534.4
MW (Da)
1.11
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Adenosine receptor A1 CHEMBL3688 | Ki | 6.57 | 6.57 | 272.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.24 | 6.24 | 574.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 0.91 | nM | 9.04 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... | 26236460 |
| Adenosine receptor A3 | Ki | = | 1.69 | nM | 8.77 | Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide fro... | 34844790 |
| Adenosine receptor A3 | Ki | = | 4.48 | nM | 8.35 | Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide f... | 34844790 |
| Adenosine receptor A1 | Ki | = | 272.0 | nM | 6.57 | Displacement of [3H] N6-R-phenylisopropyladenosine from mouse A1A receptor stabl... | 34844790 |
| Adenosine receptor A1 | Ki | = | 574.0 | nM | 6.24 | Displacement of [3H] N6-R-phenylisopropyladenosine from human A1A receptor stabl... | 34844790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34844790 | 10.1016/j.ejmech.2021.113983 | Adenosine receptor A1 | 2 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Adenosine receptor A3 | 2 |
| 26236460 | 10.1039/c4md00571f | Adenosine receptor A1 | 1 |
| 26236460 | 10.1039/c4md00571f | Adenosine receptor A2a | 1 |
| 26236460 | 10.1039/c4md00571f | Transmembrane domain-containing protein TMIGD3 | 1 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine