Compound Detail
CHEMBL3908849
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NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3908849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPEWMCZCFCZAEI-SFHVURJKSA-N |
5
Targets
7
Activities
1
Assay Types
5
PK Parameters
18
Publications
0
Known Names
Molecular Properties
475.4
MW (Da)
4.10
ALogP
5
HBA
3
HBD
118.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Complement factor D CHEMBL2176771 | IC50 | 6.3 | 6.2333 | 500.0 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2372.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1167.0 | nM | Rattus norvegicus |
| F | 25.0 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Complement factor D | IC50 | = | 500.0 | nM | 6.3 | In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified us... | - |
| Complement factor D | IC50 | = | 500.0 | nM | 6.3 | Inhibition of recombinant human complement factor D catalytic domain using Z-Lys... | 28621538 |
| Complement factor D | IC50 | = | 800.0 | nM | 6.1 | Inhibition of recombinant human complement factor D catalytic domain (G24 to A25... | 28621538 |
| Cytochrome P450 2C9 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate | 28621538 |
| Unchecked | IC50 | = | 4200.0 | nM | 5.38 | Antagonist activity at adenosine transporter (unknown origin) | 28621538 |
| Prostaglandin G/H synthase 1 | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of COX1 (unknown origin) | 28621538 |
| Adenosine receptor A3 | IC50 | = | 8800.0 | nM | 5.06 | Antagonist activity at adenosine 3 receptor (unknown origin) | 28621538 |
Literature References
Data from ChEMBL 36 via Core Engine