Compound Detail
CHEMBL3970500
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CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL3970500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJRIMYPQWHCYNY-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
867.5
MW (Da)
9.26
ALogP
10
HBA
3
HBD
159.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 10.77 | 10.77 | 0.0 | 4 |
| Apoptosis regulator Bcl-2 CHEMBL3309111 | Ki | 9.78 | 9.78 | 0.2 | 1 |
| Bcl-2-like protein 1 CHEMBL3309112 | Ki | 6.88 | 6.88 | 132.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 0.017 | nM | 10.77 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 0.017 | nM | 10.77 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 0.017 | nM | 10.77 | TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay: TR-FRET (T... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 0.017 | nM | 10.77 | TBDTR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) Assay: The inh... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 0.165 | nM | 9.78 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The inhibi... | - |
| Bcl-2-like protein 1 | Ki | = | 132.0 | nM | 6.88 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The inhibi... | - |
Data from ChEMBL 36 via Core Engine