Compound Detail
CHEMBL2164202
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Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN2CCOC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL2164202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFHNDUBHVVVGSX-LJQANCHMSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
562.1
MW (Da)
3.87
ALogP
7
HBA
1
HBD
95.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.44 | - | 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 | = | 0.1 | nM | 10.0 | Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, ... | 24900457 |
| Human immunodeficiency virus 1 | IC50 | = | 1.6 | nM | 8.8 | Antiviral activity against R5 tropic HIV1 Ba-L infected human PBMC assessed as i... | 24900457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900457 | 10.1021/ml2002604 | ADMET | 15 |
| 24900457 | 10.1021/ml2002604 | C-C chemokine receptor type 5 | 2 |
| 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