Compound Detail
CHEMBL3104636
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CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
Basic Information
| ChEMBL ID | CHEMBL3104636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDCUCZZKNTVJSB-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
12
PK Parameters
13
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
7.76
ALogP
4
HBA
2
HBD
56.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.6
Ki 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 8.6 | 6.6933 | 2.5 | 3 |
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| P2X purinoceptor 1 CHEMBL2094 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 324.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 55.0 | % | Canis lupus familiaris |
| F | 32.0 | % | Rattus norvegicus |
| Fu | 0.002 | - | Canis lupus familiaris |
| Fu | 0.002 | - | Mus musculus |
| Fu | 0.001 | - | Oryctolagus cuniculus |
| Fu | 0.001 | - | Rattus norvegicus |
| Fu | 0.001 | - | Homo sapiens |
| T1/2 | 9.7 | hr | Canis lupus familiaris |
| T1/2 | 7.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 2.5 | nM | 8.6 | Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM ... | 24164581 |
| P2Y purinoceptor 1 | Ki | = | 4.3 | nM | 8.37 | Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cell... | 24164581 |
| Rattus norvegicus | IC50 | = | 470.0 | nM | 6.33 | Antithrombotic activity in po dosed pentobarbital anesthetized rat assessed as r... | 24513044 |
| P2Y purinoceptor 1 | IC50 | = | 670.0 | nM | 6.17 | Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed ... | 24164581 |
| P2X purinoceptor 1 | IC50 | = | 1600.0 | nM | 5.8 | Antagonist activity at P2X1 receptor in HEK293 cells assessed as alpha, beta-met... | 24164581 |
| Opioid receptors; mu/kappa/delta | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of opioid receptor (unknown origin) | 24164581 |
| P2Y purinoceptor 1 | IC50 | = | 4900.0 | nM | 5.31 | Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed ... | 24164581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24164581 | 10.1021/jm4013906 | Rattus norvegicus | 29 |
| 24164581 | 10.1021/jm4013906 | NON-PROTEIN TARGET | 5 |
| 24164581 | 10.1021/jm4013906 | Canis familiaris | 4 |
| 24164581 | 10.1021/jm4013906 | P2Y purinoceptor 1 | 4 |
| 24164581 | 10.1021/jm4013906 | Liver microsome | 2 |
| 24164581 | 10.1021/jm4013906 | Unchecked | 2 |
| 24164581 | 10.1021/jm4013906 | No relevant target | 2 |
| 24164581 | 10.1021/jm4013906 | Voltage-gated L-type calcium channel | 1 |
| 24164581 | 10.1021/jm4013906 | Opioid receptors; mu/kappa/delta | 1 |
| 24164581 | 10.1021/jm4013906 | P2X purinoceptor 1 | 1 |
| 24164581 | 10.1021/jm4013906 | P2Y purinoceptor 12 | 1 |
| 24164581 | 10.1021/jm4013906 | P2Y purinoceptor 2 | 1 |
| 24513044 | 10.1016/j.bmcl.2014.01.066 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine