Compound Detail
CHEMBL451722
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Basic Information
| ChEMBL ID | CHEMBL451722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBKFZIUKXTWQTP-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
3.18
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.61
Ki 2 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ECa-109 cell line CHEMBL614668 | IC50 | 5.61 | 5.61 | 2435.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 5.14 | 5.14 | 7244.4 | 1 |
| Voltage-gated L-type calcium channel CHEMBL2095177 | Ki | 5.02 | 5.02 | 9549.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.59 | 4.59 | 25600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ECa-109 cell line | IC50 | = | 2435.0 | nM | 5.61 | Reversal of VCR -resistance in human Eca-109 cells assessed as vincristine IC50 ... | 36892076 |
| Adrenergic receptor alpha-1 | Ki | = | 7244.36 | nM | 5.14 | Displacement of [3H]prazosin from alpha1 adrenergic receptor in Wistar rat cereb... | 12880313 |
| Voltage-gated L-type calcium channel | Ki | = | 9549.93 | nM | 5.02 | Displacement of [3H]diltiazem from benzodiazepine binding site of L-type calcium... | 12880313 |
| Unchecked | IC50 | = | 25600.0 | nM | 4.59 | Inhibition of melanogenesis in mouse B16-4A5 cells after 72 hrs by spectrophotom... | 23270663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23270663 | 10.1016/j.bmc.2012.11.038 | Unchecked | 6 |
| 36892076 | 10.1021/acs.jmedchem.2c02061 | ECa-109 cell line | 3 |
| 12880313 | 10.1021/np030022+ | Aorta | 2 |
| 23270663 | 10.1016/j.bmc.2012.11.038 | ADMET | 2 |
| 12880313 | 10.1021/np030022+ | Adrenergic receptor alpha-1 | 1 |
| 12880313 | 10.1021/np030022+ | Voltage-gated L-type calcium channel | 1 |
| 37625387 | 10.1021/acs.jnatprod.3c00099 | Xanthine dehydrogenase/oxidase | 1 |
Data from ChEMBL 36 via Core Engine