Compound Detail
CHEMBL3287898
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CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
Basic Information
| ChEMBL ID | CHEMBL3287898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUQLADUSPHHAJY-CQOQZXRMSA-N |
7
Targets
7
Activities
1
Assay Types
14
PK Parameters
17
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
7.48
ALogP
3
HBA
2
HBD
78.9
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL1075284 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Caspase-9 CHEMBL2273 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Caspase-8 CHEMBL3776 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1896.81 | ng.hr.mL-1 | Mus musculus |
| AUC | 11790.95 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 21018.65 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 32809.6 | ng.hr.mL-1 | Macaca mulatta |
| Cmax | 600.0 | nM | Mus musculus |
| Cmax | 3300.0 | nM | Canis lupus familiaris |
| Cmax | 5700.0 | nM | Macaca mulatta |
| Cmax | 9100.0 | nM | Rattus norvegicus |
| F | 75.0 | % | Rattus norvegicus |
| F | 89.0 | % | Mus musculus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Canis lupus familiaris |
| T1/2 | 3.0 | hr | Macaca mulatta |
| T1/2 | 6.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-gl... | 24900877 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 64.0 | nM | 7.19 | Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-gl... | 24900877 |
| Prostacyclin receptor | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of prostanoid IP receptor (unknown origin) | 24900877 |
| Caspase-9 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of CASP9 (unknown origin) | 24900877 |
| Insulin receptor | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of insulin receptor (unknown origin) | 24900877 |
| Caspase-8 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of CASP8 (unknown origin) | 24900877 |
| Epidermal growth factor receptor | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of EGF receptor (unknown origin) | 24900877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900877 | 10.1021/ml400527n | Mus musculus | 9 |
| 24900877 | 10.1021/ml400527n | Unchecked | 5 |
| 24900877 | 10.1021/ml400527n | Rattus norvegicus | 4 |
| 24900877 | 10.1021/ml400527n | Canis familiaris | 4 |
| 24900877 | 10.1021/ml400527n | Rhesus monkey | 4 |
| 24900877 | 10.1021/ml400527n | Molecular identity unknown | 2 |
| 24900877 | 10.1021/ml400527n | Diacylglycerol O-acyltransferase 1 | 2 |
| 24900877 | 10.1021/ml400527n | Hepatocyte | 2 |
| 24900877 | 10.1021/ml400527n | ADMET | 1 |
| 24900877 | 10.1021/ml400527n | Caspase-8 | 1 |
| 24900877 | 10.1021/ml400527n | Caco-2 | 1 |
| 24900877 | 10.1021/ml400527n | Epidermal growth factor receptor | 1 |
| 24900877 | 10.1021/ml400527n | Insulin receptor | 1 |
| 24900877 | 10.1021/ml400527n | Caspase-9 | 1 |
| 24900877 | 10.1021/ml400527n | Prostacyclin receptor | 1 |
| 24900877 | 10.1021/ml400527n | D(2) dopamine receptor | 1 |
| 24900877 | 10.1021/ml400527n | Cannabinoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine