Compound Detail
CHEMBL174457
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CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
Basic Information
| ChEMBL ID | CHEMBL174457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDTAKMHHAHITNR-ONPYCXCXSA-N |
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
560.8
MW (Da)
6.03
ALogP
5
HBA
1
HBD
61.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.05
Ki 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
| T1/2 | - | hr | Rattus norvegicus |
| T1/2 | 0.54 | 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 | = | 0.9 | nM | 9.05 | Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expresse... | 15012998 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 30000.0 | nM | 4.52 | Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 | 15012999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15012998 | 10.1016/j.bmcl.2003.12.005 | Rattus norvegicus | 5 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | Rattus norvegicus | 3 |
| 15012998 | 10.1016/j.bmcl.2003.12.005 | C-C chemokine receptor type 5 | 1 |
| 15012998 | 10.1016/j.bmcl.2003.12.005 | HeLa | 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 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine