Compound Detail
CHEMBL283117
ASPERLICIN Enter ChEMBL ID:
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CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O
Basic Information
| ChEMBL ID | CHEMBL283117 |
| Name | ASPERLICIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGMRIOLWEROPJY-FPACPZPDSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
3.14
ALogP
7
HBA
3
HBD
116.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 5.85 | 5.85 | 1400.0 | 2 |
| Cholecystokinin receptor CHEMBL2096986 | IC50 | 5.85 | 5.85 | 1400.0 | 2 |
| Cholecystokinin CHEMBL5465544 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 1400.0 | nM | 5.85 | Antagonistic activity against cholecystokinin type A receptor | 8340909 |
| Cholecystokinin receptor | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of [125I]CCK binding to rat pancreatic Cholecystokinin receptor | 3761313 |
| Cholecystokinin receptor | IC50 | = | 1400.0 | nM | 5.85 | Half-maximal inhibition of [125I]-CCK-33 binding to rat pancreas cholecystokinin... | 2885419 |
| Cholecystokinin receptor type A | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of cholecystokinin A receptor | 9722499 |
| Cholecystokinin | IC50 | = | 1400.0 | nM | 5.85 | Antagonist activity at 125I-labeled CCK-33 in rat pancreas | 36058089 |
| GABA-A receptor; anion channel | IC50 | = | 50000.0 | nM | 4.3 | Displacement of [3H]diazepam from rat brain GABA-A benzodiazepine receptor | 2885419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3761313 | 10.1021/jm00160a024 | Cholecystokinin receptor | 2 |
| 36058089 | 10.1016/j.ejmech.2022.114700 | Cholecystokinin | 2 |
| 8340909 | 10.1021/jm00067a001 | Cholecystokinin receptor type A | 1 |
| 2885419 | 10.1021/jm00390a019 | Cholecystokinin receptor | 1 |
| 2885419 | 10.1021/jm00390a019 | Cholecystokinin receptor type A | 1 |
| 2885419 | 10.1021/jm00390a019 | GABA-A receptor; anion channel | 1 |
| 2885419 | 10.1021/jm00390a019 | Unchecked | 1 |
| 2885419 | 10.1021/jm00390a019 | Mus musculus | 1 |
| 9722499 | 10.1021/np9800102 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine