Compound Detail
CHEMBL1236741
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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL1236741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVZYKXDSCCZVEP-PSXMRANNSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
779.0
MW (Da)
7.23
ALogP
10
HBA
2
HBD
128.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.425 | 11.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation ... | 25797160 |
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human Bcl-XL deltaC24 mutant at 25 degC by surface plasmon resonan... | 26988306 |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human Bcl-2 deltaC22 mutant by surface plasmon resonance method | 26988306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26988306 | 10.1016/j.bmcl.2016.03.032 | Unchecked | 2 |
| 25797160 | 10.1016/j.bmc.2015.02.060 | Bcl-2-like protein 1 | 1 |
Data from ChEMBL 36 via Core Engine