Compound Detail
CHEMBL2164219
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COCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
Basic Information
| ChEMBL ID | CHEMBL2164219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUPUWXSDCRZSDH-GOSISDBHSA-N |
3
Targets
3
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names
Molecular Properties
507.1
MW (Da)
4.06
ALogP
6
HBA
1
HBD
74.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 831.64 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 85.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2540.0 | nM | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| Fu | 0.63 | - | Homo sapiens |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| Vd | 9.8 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.4 | nM | 9.4 | Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, ... | 24900457 |
| Human immunodeficiency virus 1 | IC50 | = | 38.0 | nM | 7.42 | Antiviral activity against R5 tropic HIV1 Ba-L infected human PBMC assessed as i... | 24900457 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of human recombinant hERG expressed in CHO cells by automated patch c... | 24900457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900457 | 10.1021/ml2002604 | Rattus norvegicus | 7 |
| 24900457 | 10.1021/ml2002604 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 24900457 | 10.1021/ml2002604 | C-C chemokine receptor type 5 | 2 |
| 24900457 | 10.1021/ml2002604 | ADMET | 1 |
| 24900457 | 10.1021/ml2002604 | C-X-C chemokine receptor type 4 | 1 |
| 24900457 | 10.1021/ml2002604 | C-X-C chemokine receptor type 2 | 1 |
| 24900457 | 10.1021/ml2002604 | C-X-C chemokine receptor type 1 | 1 |
| 24900457 | 10.1021/ml2002604 | C-C chemokine receptor type 4 | 1 |
| 24900457 | 10.1021/ml2002604 | C-C chemokine receptor type 2 | 1 |
| 24900457 | 10.1021/ml2002604 | C-C chemokine receptor type 1 | 1 |
| 24900457 | 10.1021/ml2002604 | Plasma | 1 |
| 24900457 | 10.1021/ml2002604 | PBMC | 1 |
| 24900457 | 10.1021/ml2002604 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine