Compound Detail
CHEMBL3577942
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CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NCC)C1=O
Basic Information
| ChEMBL ID | CHEMBL3577942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIGNHDUWKZDZLS-YKBLPDKLSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
4.86
ALogP
4
HBA
3
HBD
93.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 9.22 | 9.11 | 0.6 | 2 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 0.6 | nM | 9.22 | Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-in... | 25893046 |
| C-C chemokine receptor type 2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at... | 25893046 |
| C-C chemokine receptor type 5 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of [125I]MCP1-beta binding to CCR5 in human HT1080 cell membranes inc... | 25893046 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of human ERG expressed in HEK293 cells assessed as reduction in peak ... | 25893046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25893046 | 10.1021/ml500505q | C-C chemokine receptor type 2 | 2 |
| 25893046 | 10.1021/ml500505q | C-C chemokine receptor type 5 | 1 |
| 25893046 | 10.1021/ml500505q | Mus musculus | 1 |
| 25893046 | 10.1021/ml500505q | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine