Compound Detail
CHEMBL4741603
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Basic Information
| ChEMBL ID | CHEMBL4741603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRJJJVSXFHGISN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4802438 |
| Active Moiety | CHEMBL4802438 |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
221.3
MW (Da)
3.06
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.97
EC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Left atrium CHEMBL2367407 | EC50 | 7.38 | 6.53 | 42.0 | 2 |
| Right atrium CHEMBL2367363 | EC50 | 5.99 | 5.99 | 1020.0 | 1 |
| Ileum CHEMBL613680 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.94 | 4.5133 | 11400.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Left atrium | EC50 | = | 42.0 | nM | 7.38 | Negative inotropic activity in guinea pig left atrium assessed as decrease in 1 ... | 27267000 |
| Right atrium | EC50 | = | 1020.0 | nM | 5.99 | Negative inotropic activity in guinea pig spontaneously beating right atrium ass... | 27267000 |
| Left atrium | EC50 | = | 2110.0 | nM | 5.68 | Antiarrhythmic activity in 50 Hz sinusoidal alternating current-induced guinea p... | 27267000 |
| Ileum | IC50 | = | 10700.0 | nM | 4.97 | Inhibition of calcium-induced contraction in K+-depolarized guinea pig longitudi... | 27267000 |
| Unchecked | IC50 | = | 11400.0 | nM | 4.94 | Inhibition of sodium channel (unknown origin) expressed in HEK cells assessed as... | 33942619 |
| Unchecked | IC50 | = | 27600.0 | nM | 4.56 | Inhibition of potassium channel (unknown origin) expressed in CHO cells assessed... | 33942619 |
| Unchecked | IC50 | = | 91400.0 | nM | 4.04 | Inhibition of sodium channel (unknown origin) expressed in HEK cells assessed as... | 33942619 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33942619 | 10.1021/acs.jmedchem.0c01545 | Unchecked | 11 |
| 27267000 | 10.1016/j.ejmech.2016.05.046 | ADMET | 6 |
| 27267000 | 10.1016/j.ejmech.2016.05.046 | Left atrium | 4 |
| 27267000 | 10.1016/j.ejmech.2016.05.046 | Right atrium | 3 |
| 27267000 | 10.1016/j.ejmech.2016.05.046 | Ileum | 2 |
| 27267000 | 10.1016/j.ejmech.2016.05.046 | HepG2 | 2 |
| 27267000 | 10.1016/j.ejmech.2016.05.046 | Aorta | 1 |
| 27267000 | 10.1016/j.ejmech.2016.05.046 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine