Compound Detail
CHEMBL4451245
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CCCN(CC)[C@@H](c1ccccn1)[C@H](c1cccc(C#N)c1)N(CCOC)C[C@@H](C)CO
Basic Information
| ChEMBL ID | CHEMBL4451245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZHKDCSMPKURMT-NYMACZPPSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
4.04
ALogP
6
HBA
1
HBD
72.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily A member 5 CHEMBL4306 | IC50 | 6.58 | 5.86 | 260.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 37.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.8 | mL.min-1.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily A member 5 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of Kv1.5 in human atrial myocytes assessed as blockade of Ikur curren... | 30879840 |
| Potassium voltage-gated channel subfamily A member 5 | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of recombinant human Kv1.5 expressed in CHO cells by IonWork high-thr... | 30879840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30879840 | 10.1016/j.bmcl.2019.03.006 | ADMET | 4 |
| 30879840 | 10.1016/j.bmcl.2019.03.006 | Potassium voltage-gated channel subfamily A member 5 | 2 |
Data from ChEMBL 36 via Core Engine