Compound Detail
CHEMBL1926888
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COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1926888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZZNMMJHZKXMCT-JOCHJYFZSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
4.49
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.96 | 7.96 | 10.9 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.74 | 5.74 | 1830.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.83 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 10.9 | nM | 7.96 | Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-indu... | 22033460 |
| C-C chemokine receptor type 5 | IC50 | = | 10.9 | nM | 7.96 | Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, ... | 24900457 |
| Human immunodeficiency virus 1 | IC50 | = | 1830.0 | nM | 5.74 | Antiviral activity against R5 tropic Human immunodeficiency virus 1 BAL infected... | 22033460 |
| Human immunodeficiency virus 1 | IC50 | = | 1832.0 | nM | 5.74 | Antiviral activity against R5 tropic HIV1 Ba-L infected human PBMC assessed as i... | 24900457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22033460 | 10.1016/j.bmcl.2011.09.133 | C-C chemokine receptor type 5 | 2 |
| 24900457 | 10.1021/ml2002604 | C-C chemokine receptor type 5 | 2 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | Plasma | 1 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | PBMC | 1 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | Human immunodeficiency virus 1 | 1 |
| 24900457 | 10.1021/ml2002604 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 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