Compound Detail
CHEMBL3964082
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CC(C)N(C)CC[C@H](CSc1ccccc1)Nc1sc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCC4)CC3)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3964082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRIYPLQRPPASMS-PGUFJCEWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
851.6
MW (Da)
8.88
ALogP
11
HBA
2
HBD
128.1
PSA (Ų)
0.06
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 10.19 | 10.19 | 0.1 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 10.19 | 10.19 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 0.064 | nM | 10.19 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 0.064 | nM | 10.19 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
Data from ChEMBL 36 via Core Engine