Compound Detail
CHEMBL3699078
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CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2CCc2ccccc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3699078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRPSRMIRRUHFKL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
825.0
MW (Da)
6.74
ALogP
13
HBA
3
HBD
179.8
PSA (Ų)
0.06
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 9.1 | 9.1 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 0.8 | nM | 9.1 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The measur... | - |
Data from ChEMBL 36 via Core Engine