Compound Detail
CHEMBL432256
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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 | CHEMBL432256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLJPZDPDIBXWNY-PQQAQFJWSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
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
EC50 3 meas. best 8.5
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 8.5 | 8.5 | 3.2 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 7.56 | 7.56 | 27.5 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | EC50 | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | EC50 | = | 3.162 | nM | 8.5 | Compound was evaluated for the [Ca2+] mobilization innstably transfected CHO-K1 ... | 7650691 |
| Cholecystokinin receptor type A | IC50 | = | 12.02 | nM | 7.92 | In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type ... | 7650691 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 19.95 | nM | 7.7 | In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type ... | 7650691 |
| Cavia porcellus | EC50 | = | 27.54 | nM | 7.56 | In vitro concentration required to induce contraction of isolated GPGB | 7650691 |
| Gastrin/cholecystokinin type B receptor | EC50 | = | 2511.89 | nM | 5.6 | Compound was evaluated for the [Ca2+] mobilization innstably transfected CHO-K1 ... | 7650691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7650691 | 10.1021/jm00017a022 | Gastrin/cholecystokinin type B receptor | 4 |
| 7650691 | 10.1021/jm00017a022 | Cholecystokinin receptor type A | 3 |
| 7650691 | 10.1021/jm00017a022 | Cavia porcellus | 2 |
| 7650691 | 10.1021/jm00017a022 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine