Compound Detail
CHEMBL5190588
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CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
Basic Information
| ChEMBL ID | CHEMBL5190588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCYGASZSBZTJJB-GFCCVEGCSA-N |
2
Targets
4
Activities
1
Assay Types
22
PK Parameters
4
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
2.96
ALogP
10
HBA
0
HBD
102.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.15 | 7.1167 | 7.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 63600.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2850.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 861.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.01 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.012 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.015 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 23.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 22720.6 | nM | Mus musculus |
| Cmax | 1124.28 | nM | Rattus norvegicus |
| Cmax | 812.85 | nM | Canis lupus familiaris |
| F | 52.0 | % | Rattus norvegicus |
| F | 52.0 | % | Canis lupus familiaris |
| Fu | 0.023 | - | Mus musculus |
| Fu | 0.101 | - | Rattus norvegicus |
| Fu | 0.328 | - | Canis lupus familiaris |
| T1/2 | 6.2 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | IC50 | = | 7.0 | nM | 8.15 | Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells c... | 35947786 |
| C-X-C chemokine receptor type 3 | IC50 | = | 173.0 | nM | 6.76 | Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as r... | 35947786 |
| C-X-C chemokine receptor type 3 | IC50 | = | 364.0 | nM | 6.44 | Inhibition of CXCR3 receptor internalization in human venous whole blood incubat... | 35947786 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of hERG by manual patch clamp method | 35947786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35947786 | 10.1021/acs.jmedchem.2c00675 | ADMET | 26 |
| 35947786 | 10.1021/acs.jmedchem.2c00675 | C-X-C chemokine receptor type 3 | 3 |
| 35947786 | 10.1021/acs.jmedchem.2c00675 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 3 |
| 35947786 | 10.1021/acs.jmedchem.2c00675 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine