Compound Detail
CHEMBL1926884
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CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(C(F)(F)F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1926884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJASZWIFKOZCKV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
604.5
MW (Da)
6.96
ALogP
5
HBA
1
HBD
72.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 1.0 | nM | 9.0 | Antiviral activity against R5 tropic Human immunodeficiency virus 1 BAL infected... | 22033460 |
| C-C chemokine receptor type 5 | IC50 | = | 3.0 | nM | 8.52 | Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-indu... | 22033460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22033460 | 10.1016/j.bmcl.2011.09.133 | PBMC | 1 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | Human immunodeficiency virus 1 | 1 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine