Compound Detail
CHEMBL3099944
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COc1ccc(NC(=O)NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
Basic Information
| ChEMBL ID | CHEMBL3099944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSDAUYLGCBWDAK-FQEVSTJZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.0
MW (Da)
3.84
ALogP
6
HBA
3
HBD
92.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| C-C chemokine receptor type 1 CHEMBL5499 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 1.8 | nM | 8.74 | Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293... | 24332486 |
| C-C chemokine receptor type 1 | IC50 | = | 50.0 | nM | 7.3 | Displacement of [125I]MIP-1alpha from rat CCR1 | 24332486 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electroph... | 24332486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24332486 | 10.1016/j.bmcl.2013.11.062 | C-C chemokine receptor type 1 | 2 |
| 24332486 | 10.1016/j.bmcl.2013.11.062 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24332486 | 10.1016/j.bmcl.2013.11.062 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine