Compound Detail
CHEMBL293226
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COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL293226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGYKPDHARJMLQN-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
9
PK Parameters
13
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
5.88
ALogP
5
HBA
1
HBD
98.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 7.64 | 7.64 | 22.9 | 2 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3581.88 | nM | Rattus norvegicus |
| Cmax | 34.03 | nM | Rattus norvegicus |
| Cmax | 328.41 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
| F | 16.0 | % | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 22.91 | nM | 7.64 | In vitro for binding affinity against human cholecystokinin type A receptor. | 9276016 |
| Cholecystokinin receptor type A | IC50 | = | 22.91 | nM | 7.64 | Binding affinity against human Cholecystokinin type A receptor by displacement o... | 8709093 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1000.0 | nM | 6.0 | In vitro for binding affinity against human cholecystokinin type B receptor. | 9276016 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1000.0 | nM | 6.0 | Binding affinity against human Cholecystokinin type B receptor by displacement o... | 8709093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9276016 | 10.1021/jm970265x | Rattus norvegicus | 8 |
| 9276016 | 10.1021/jm970265x | Mus musculus | 4 |
| 8709093 | 10.1021/jm960249k | Mus musculus | 4 |
| 9276016 | 10.1021/jm970265x | ADMET | 3 |
| 9276016 | 10.1021/jm970265x | Cavia porcellus | 2 |
| 8709093 | 10.1021/jm960249k | Cavia porcellus | 2 |
| 9276016 | 10.1021/jm970265x | Cholecystokinin receptor type A | 1 |
| 9276016 | 10.1021/jm970265x | Gastrin/cholecystokinin type B receptor | 1 |
| 9276016 | 10.1021/jm970265x | Cholecystokinin receptor | 1 |
| 8709093 | 10.1021/jm960249k | Cholecystokinin receptor type A | 1 |
| 8709093 | 10.1021/jm960249k | Gastrin/cholecystokinin type B receptor | 1 |
| 8709093 | 10.1021/jm960249k | Cholecystokinin receptor | 1 |
| 9925722 | 10.1021/jm980521l | ADMET | 1 |
Data from ChEMBL 36 via Core Engine