Compound Detail
CHEMBL3699066
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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)n2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3699066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJVNJCPKZBCJKQ-AREMUKBSSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
843.0
MW (Da)
7.12
ALogP
14
HBA
3
HBD
179.8
PSA (Ų)
0.05
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.0
Kd 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 10.0 | 9.925 | 0.1 | 2 |
| Bcl-2-like protein 1 CHEMBL4625 | Kd | 9.3 | 9.3 | 0.5 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.51 | 7.51 | 31.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.01667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 0.1 | nM | 10.0 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The measur... | - |
| Bcl-2-like protein 1 | Ki | = | 0.14 | nM | 9.85 | Inhibition of F-Bak binding to GST-tagged BCL-XL (unknown origin) measured after... | 34141086 |
| Bcl-2-like protein 1 | Kd | = | 0.5 | nM | 9.3 | Binding affinity to N-terminal GST-tagged BCL-XL (unknown origin) assessed as eq... | 34141086 |
| Apoptosis regulator Bcl-2 | Ki | = | 31.0 | nM | 7.51 | Inhibition of F-Bak binding to GST-tagged BCL2 (unknown origin) measured after 1... | 34141086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34141086 | 10.1021/acsmedchemlett.1c00162 | Bcl-2-like protein 1 | 5 |
| 34141086 | 10.1021/acsmedchemlett.1c00162 | Apoptosis regulator Bcl-2 | 1 |
| 34141086 | 10.1021/acsmedchemlett.1c00162 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 34141086 | 10.1021/acsmedchemlett.1c00162 | Unchecked | 1 |
| 34141086 | 10.1021/acsmedchemlett.1c00162 | MOLT-4 | 1 |
| 34141086 | 10.1021/acsmedchemlett.1c00162 | RS4-11 | 1 |
Data from ChEMBL 36 via Core Engine