Compound Detail
CHEMBL1172625
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=CCN(C(=O)Cc1ccc(S(=O)(=O)NC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1172625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPFKJEFRGMJTEE-DODOAAEWSA-N |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
3.15
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.1
IC50 1 meas. best 8.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.81 | 8.81 | 1.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 121.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2252.62 | nM | Rattus norvegicus |
| F | 1.7 | % | Rattus norvegicus |
| T1/2 | 0.77 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.8 | nM | 9.1 | Antiviral activity against HIV1 Ba-L infected in human PBMC | 20561788 |
| C-C chemokine receptor type 5 | IC50 | = | 1.53 | nM | 8.81 | Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RAN... | 20561788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20561788 | 10.1016/j.bmcl.2010.05.102 | Rattus norvegicus | 5 |
| 20561788 | 10.1016/j.bmcl.2010.05.102 | Human immunodeficiency virus 1 | 4 |
| 20561788 | 10.1016/j.bmcl.2010.05.102 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 20561788 | 10.1016/j.bmcl.2010.05.102 | Caco-2 | 2 |
| 20561788 | 10.1016/j.bmcl.2010.05.102 | C-C chemokine receptor type 5 | 1 |
| 20561788 | 10.1016/j.bmcl.2010.05.102 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine