Compound Detail
CHEMBL4441094
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Basic Information
| ChEMBL ID | CHEMBL4441094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCHROQCNJDJPGN-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
2.29
ALogP
7
HBA
1
HBD
106.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.17 | 7.9067 | 6.8 | 3 |
| C-C chemokine receptor type 1 CHEMBL3872 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | % | Rattus norvegicus |
| CL | 15.0 | % | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| F | 20.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 6.8 | nM | 8.17 | Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adhere... | 30595446 |
| C-C chemokine receptor type 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of MIP1alpha-stimulated CCR1 internalization in human whole blood pre... | 30595446 |
| C-C chemokine receptor type 1 | IC50 | = | 28.0 | nM | 7.55 | Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemot... | 30595446 |
| C-C chemokine receptor type 1 | IC50 | = | 670.0 | nM | 6.17 | Antagonist activity at mouse CCR1 assessed as inhibition of MIP-1 alpha-induced ... | 30595446 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human ERG by patch clamp method | 30595446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30595446 | 10.1016/j.bmcl.2018.12.024 | ADMET | 10 |
| 30595446 | 10.1016/j.bmcl.2018.12.024 | C-C chemokine receptor type 1 | 4 |
| 30595446 | 10.1016/j.bmcl.2018.12.024 | Lymphocyte | 3 |
| 30595446 | 10.1016/j.bmcl.2018.12.024 | No relevant target | 2 |
| 30595446 | 10.1016/j.bmcl.2018.12.024 | CHO | 2 |
| 30595446 | 10.1016/j.bmcl.2018.12.024 | Cytochrome P450 3A4 | 1 |
| 30595446 | 10.1016/j.bmcl.2018.12.024 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30595446 | 10.1016/j.bmcl.2018.12.024 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine