Compound Detail
CHEMBL452500
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Basic Information
| ChEMBL ID | CHEMBL452500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZJWNVLTWYMMDJ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
3.48
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.04
Ki 2 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ECa-109 cell line CHEMBL614668 | IC50 | 6.04 | 6.04 | 922.3 | 1 |
| Voltage-gated L-type calcium channel CHEMBL2095177 | Ki | 5.38 | 5.38 | 4168.7 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 5.1 | 5.1 | 7943.3 | 1 |
| Aorta CHEMBL613606 | IC50 | 4.83 | 4.505 | 14791.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ECa-109 cell line | IC50 | = | 922.3 | nM | 6.04 | Reversal of VCR -resistance in human Eca-109 cells assessed as vincristine IC50 ... | 36892076 |
| Voltage-gated L-type calcium channel | Ki | = | 4168.69 | nM | 5.38 | Displacement of [3H]diltiazem from benzodiazepine binding site of L-type calcium... | 12880313 |
| Adrenergic receptor alpha-1 | Ki | = | 7943.28 | nM | 5.1 | Displacement of [3H]prazosin from alpha1 adrenergic receptor in Wistar rat cereb... | 12880313 |
| Aorta | IC50 | = | 14791.08 | nM | 4.83 | Vasorelaxant activity against KCl-induced contraction in Wistar rat thoracic aor... | 12880313 |
| Aorta | IC50 | = | 66069.34 | nM | 4.18 | Vasorelaxant activity against noradrenaline-induced contraction in Wistar rat th... | 12880313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36892076 | 10.1021/acs.jmedchem.2c02061 | ECa-109 cell line | 3 |
| 12880313 | 10.1021/np030022+ | Aorta | 2 |
| 12880313 | 10.1021/np030022+ | Adrenergic receptor alpha-1 | 1 |
| 12880313 | 10.1021/np030022+ | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine