Compound Detail
CHEMBL1813436
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CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
Basic Information
| ChEMBL ID | CHEMBL1813436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKFALRXDFFXYQN-JUJAXGASSA-N |
| Parent Compound | CHEMBL1851888 |
| Active Moiety | CHEMBL1851888 |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
3.66
ALogP
6
HBA
3
HBD
119.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2307.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 21.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 254.81 | nM | Rattus norvegicus |
| F | 5.9 | % | Rattus norvegicus |
| T1/2 | 0.22 | hr | Rattus norvegicus |
| T1/2 | 4.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 59.0 | nM | 7.23 | Antiviral activity against R5 tropic HIV1 Ba-L infected PBMC assessed as inhibit... | 21658961 |
| C-C chemokine receptor type 5 | IC50 | = | 48000.0 | nM | 4.32 | Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition ... | 21658961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21658961 | 10.1016/j.bmc.2011.05.022 | Rattus norvegicus | 7 |
| 21658961 | 10.1016/j.bmc.2011.05.022 | Human immunodeficiency virus 1 | 3 |
| 21658961 | 10.1016/j.bmc.2011.05.022 | Liver microsomes | 2 |
| 21658961 | 10.1016/j.bmc.2011.05.022 | C-C chemokine receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine