Compound Detail
CHEMBL2164220
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Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1
Basic Information
| ChEMBL ID | CHEMBL2164220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALMMUBAXVULMLF-GOSISDBHSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
502.1
MW (Da)
4.33
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
9
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 | 7.77 | 7.77 | 17.1 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.54 | - | 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 | = | 0.4 | nM | 9.4 | Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, ... | 24900457 |
| Human immunodeficiency virus 1 | IC50 | = | 17.1 | nM | 7.77 | Antiviral activity against R5 tropic HIV1 Ba-L infected human PBMC assessed as i... | 24900457 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16000.0 | nM | 4.8 | 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 | ADMET | 15 |
| 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 | Plasma | 1 |
| 24900457 | 10.1021/ml2002604 | PBMC | 1 |
| 24900457 | 10.1021/ml2002604 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine