Compound Detail
CHEMBL88629
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COc1ccc(N(C(=O)CN2C(=O)C(C)(Cc3n[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL88629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLUCCSPJVQTJTM-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
601.7
MW (Da)
6.27
ALogP
5
HBA
1
HBD
98.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 7.88 | 7.88 | 13.2 | 2 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 4.16 | 4.16 | 69183.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 30.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5638.93 | nM | Rattus norvegicus |
| Cmax | 49.86 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| T1/2 | 3.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 13.18 | nM | 7.88 | In vitro for binding affinity against human cholecystokinin type A receptor. | 9276016 |
| Cholecystokinin receptor type A | IC50 | = | 13.18 | nM | 7.88 | Binding affinity against human Cholecystokinin type A receptor by the displaceme... | 8709093 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 69183.1 | nM | 4.16 | In vitro for binding affinity against human cholecystokinin type B receptor. | 9276016 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 69183.1 | nM | 4.16 | 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 | 5 |
| 9276016 | 10.1021/jm970265x | Cavia porcellus | 2 |
| 9276016 | 10.1021/jm970265x | ADMET | 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 | Mus musculus | 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 |
Data from ChEMBL 36 via Core Engine