Compound Detail
CHEMBL1083850
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Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL1083850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYXKMTKFUPOTOZ-YTTGMZPUSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
630.9
MW (Da)
5.80
ALogP
6
HBA
2
HBD
73.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 9.7
Ki 1 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| Substance-K receptor CHEMBL2327 | Kd | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.05012 | nM | 10.3 | Displacement of [3H]neurokinin A from human NK2 receptor | 20408549 |
| Substance-K receptor | Kd | = | 0.1995 | nM | 9.7 | Antagonist activity at NK2 receptor in human urinary bladder assessed as inhibit... | 20408549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20408549 | 10.1021/jm100176s | Substance-K receptor | 3 |
| 20408549 | 10.1021/jm100176s | Caco-2 | 1 |
| 20408549 | 10.1021/jm100176s | Cavia porcellus | 1 |
| 20408549 | 10.1021/jm100176s | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine