Compound Detail
CHEMBL3650617
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CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccccc2F)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3650617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRBVTNUARSPHNE-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
833.4
MW (Da)
8.45
ALogP
10
HBA
2
HBD
137.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 10.68 | 10.68 | 0.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 0.021 | nM | 10.68 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 0.021 | nM | 10.68 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 0.021 | nM | 10.68 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 0.021 | nM | 10.68 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
Data from ChEMBL 36 via Core Engine