Compound Detail
CHEMBL5180330
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL5180330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUZJMSWYANTMGC-XVOCEWIJSA-N |
8
Targets
8
Activities
2
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
609.1
MW (Da)
2.64
ALogP
11
HBA
4
HBD
143.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.37
Ki 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL1075269 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.44 | 5.44 | 3650.0 | 1 |
| Adenosine receptor A1 CHEMBL3688 | Ki | 5.15 | 5.15 | 7050.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.75 | 4.75 | 17700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.88 | % | Rattus norvegicus |
| T1/2 | 0.732 | hr | Rattus norvegicus |
| T1/2 | 0.112 | hr | Mus musculus |
| T1/2 | 0.1917 | hr | Rattus norvegicus |
| T1/2 | 0.03333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.21 | nM | 8.66 | Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide fro... | 34844790 |
| Adenosine receptor A3 | Ki | = | 8.67 | nM | 8.06 | Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide f... | 34844790 |
| Cytochrome P450 1A2 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of CYP1A2 (unknown origin) | 34844790 |
| Cytochrome P450 3A4 | IC50 | = | 780.0 | nM | 6.11 | Inhibition of CYP3A4 (unknown origin) | 34844790 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3650.0 | nM | 5.44 | Inhibition of human ERG | 34844790 |
| Adenosine receptor A1 | Ki | = | 7050.0 | nM | 5.15 | Displacement of [3H] N6-R-phenylisopropyladenosine from mouse A1A receptor stabl... | 34844790 |
| Cytochrome P450 2C19 | IC50 | = | 15100.0 | nM | 4.82 | Inhibition of CYP2C19 (unknown origin) | 34844790 |
| Cytochrome P450 2D6 | IC50 | = | 17700.0 | nM | 4.75 | Inhibition of CYP2D6 (unknown origin) | 34844790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34844790 | 10.1016/j.ejmech.2021.113983 | ADMET | 12 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Adenosine receptor A1 | 2 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Adenosine receptor A3 | 2 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Mus musculus | 2 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | No relevant target | 1 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Adenosine receptor A2a | 1 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Cytochrome P450 1A2 | 1 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Cytochrome P450 2C9 | 1 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Cytochrome P450 2C19 | 1 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Cytochrome P450 2D6 | 1 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine