Compound Detail
CHEMBL209899
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O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL209899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWDSSLGDUOHXCF-MHZLTWQESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
7.53
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 24.0 | nM | 7.62 | Inhibition of NK1 | 16884289 |
| C-C chemokine receptor type 5 | IC50 | = | 72.0 | nM | 7.14 | Inhibition of CCR5 | 16884289 |
| C-C chemokine receptor type 2 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells | 16884289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16884289 | 10.1021/jm060439n | C-C chemokine receptor type 2 | 1 |
| 16884289 | 10.1021/jm060439n | C-C chemokine receptor type 5 | 1 |
| 16884289 | 10.1021/jm060439n | Substance-P receptor | 1 |
| 16884289 | 10.1021/jm060439n | Monocyte | 1 |
Data from ChEMBL 36 via Core Engine