Compound Detail
CHEMBL432258
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Cc1ccccc1NC(=O)NCCCC[C@H](CNC(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)NC(=O)CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL432258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLJPZDPDIBXWNY-IPFNFLTNSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
742.9
MW (Da)
5.79
ALogP
6
HBA
7
HBD
190.8
PSA (Ų)
0.09
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
EC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 6.75 | 6.75 | 177.8 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 6.64 | 6.64 | 229.1 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 6.08 | 6.08 | 831.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 177.83 | nM | 6.75 | In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type ... | 7650691 |
| Cholecystokinin receptor type A | IC50 | = | 229.09 | nM | 6.64 | In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type ... | 7650691 |
| Cavia porcellus | EC50 | = | 831.76 | nM | 6.08 | In vitro concentration required to induce contraction of isolated GPGB | 7650691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7650691 | 10.1021/jm00017a022 | Cavia porcellus | 2 |
| 7650691 | 10.1021/jm00017a022 | Cholecystokinin receptor type A | 1 |
| 7650691 | 10.1021/jm00017a022 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine