Compound Detail
CHEMBL3099943
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O=C(Nc1cc(Cl)c(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)NC1CC1
Basic Information
| ChEMBL ID | CHEMBL3099943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJAYKDGGKXBVAZ-SFHVURJKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
522.4
MW (Da)
4.19
ALogP
6
HBA
4
HBD
103.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
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 | 7.8 | 7.8 | 16.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.0 | 6.0 | 1000.0 | 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 | = | 16.0 | nM | 7.8 | Displacement of [125I]MIP-1alpha from rat CCR1 | 24332486 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1000.0 | nM | 6.0 | 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 | Hepatocyte | 1 |
| 24332486 | 10.1016/j.bmcl.2013.11.062 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine