Compound Detail
CHEMBL3973960
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CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL3973960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKULGVVLSQGJTK-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
896.5
MW (Da)
9.17
ALogP
11
HBA
4
HBD
183.0
PSA (Ų)
0.07
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 10.89 | 10.89 | 0.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 0.013 | nM | 10.89 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 0.013 | nM | 10.89 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 0.013 | nM | 10.89 | TBDTR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) Assay: The inh... | - |
Data from ChEMBL 36 via Core Engine