Compound Detail
CHEMBL242631
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O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL242631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUYFYCJBQNCVMV-RUZDIDTESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
3.51
ALogP
6
HBA
3
HBD
99.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 9.2 | 9.19 | 0.6 | 2 |
| Substance-K receptor CHEMBL2647 | Ki | 7.6 | 7.6 | 25.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.631 | nM | 9.2 | Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells | 17604625 |
| Substance-K receptor | Ki | = | 0.6607 | nM | 9.18 | Displacement of [125I]neurokinin A from human recombinant NK2 receptor | 17850056 |
| Substance-K receptor | Ki | = | 25.12 | nM | 7.6 | Agonist activity at NK2 receptor in guinea pig smooth muscle | 17604625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17850056 | 10.1021/jm070289w | Substance-K receptor | 3 |
| 17604625 | 10.1016/j.bmcl.2007.06.053 | Substance-K receptor | 2 |
| 17850056 | 10.1021/jm070289w | Caco-2 | 1 |
| 17604625 | 10.1016/j.bmcl.2007.06.053 | No relevant target | 1 |
| 17604625 | 10.1016/j.bmcl.2007.06.053 | Caco-2 | 1 |
| 17604625 | 10.1016/j.bmcl.2007.06.053 | Liver | 1 |
Data from ChEMBL 36 via Core Engine