Compound Detail
CHEMBL3937978
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CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL3937978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWXHYGGXLOBCBH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
893.5
MW (Da)
8.86
ALogP
11
HBA
3
HBD
166.0
PSA (Ų)
0.08
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL3309111 | Ki | 10.96 | 10.96 | 0.0 | 1 |
| Bcl-2-like protein 1 CHEMBL3309112 | Ki | 8.19 | 8.19 | 6.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 0.011 | nM | 10.96 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The inhibi... | - |
| Bcl-2-like protein 1 | Ki | = | 6.5 | nM | 8.19 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The inhibi... | - |
Data from ChEMBL 36 via Core Engine