Compound Detail
CHEMBL172090
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CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
Basic Information
| ChEMBL ID | CHEMBL172090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJVRDLDDCGQDGE-GTRCSXEUSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
620.8
MW (Da)
6.04
ALogP
7
HBA
1
HBD
80.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Ki 1 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.66 | 4.66 | 22000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 3.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 1.5 | nM | 8.82 | Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant... | 15012999 |
| Unchecked | IC50 | = | 7200.0 | nM | 5.14 | Inhibitory activity against rat Na+ channel site 2 at 10 uM | 15012999 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 22000.0 | nM | 4.66 | Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 | 15012999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15012999 | 10.1016/j.bmcl.2003.12.006 | Rattus norvegicus | 5 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | HeLa | 2 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | ADMET | 2 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | C-C chemokine receptor type 5 | 1 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | Sodium-dependent noradrenaline transporter | 1 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | Voltage-gated L-type calcium channel | 1 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | D(3) dopamine receptor | 1 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | Sodium-dependent dopamine transporter | 1 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine