Compound Detail
CHEMBL1744297
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O=C(CCCN1CCN(CC(=O)c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21.O=C(O)/C=C\C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1744297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIVPNJXOYHBUOQ-BTJKTKAUSA-N |
| Parent Compound | CHEMBL173553 |
| Active Moiety | CHEMBL173553 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
4.78
ALogP
5
HBA
1
HBD
52.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | Kd | 7.81 | 7.81 | 15.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | Kd | = | 15.49 | nM | 7.81 | Inhibition of calcium activation was assessed against calcium-induced constricti... | 2002473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2002473 | 10.1021/jm00107a009 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine