Compound Detail
CHEMBL2017831
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CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL2017831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQJDEFGZTFBIOH-NDEPHWFRSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
595.7
MW (Da)
5.92
ALogP
6
HBA
1
HBD
100.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.42
IC50 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 7.42 | 7.42 | 38.1 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 38.1 | nM | 7.42 | Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells aft... | 22424974 |
| Cholecystokinin receptor type A | EC50 | = | 380.0 | nM | 6.42 | Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced cal... | 22424974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22424974 | 10.1016/j.bmcl.2012.02.049 | Cholecystokinin receptor type A | 3 |
| 22424974 | 10.1016/j.bmcl.2012.02.049 | ADMET | 2 |
| 22424974 | 10.1016/j.bmcl.2012.02.049 | No relevant target | 1 |
| 22424974 | 10.1016/j.bmcl.2012.02.049 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine