Compound Detail
CHEMBL4451281
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Basic Information
| ChEMBL ID | CHEMBL4451281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWYIZCAVXFLWSZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
292.4
MW (Da)
5.16
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.16
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Bcl-xL/BAK CHEMBL3137283 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | Ki | = | 700.0 | nM | 6.16 | Inhibition of His-tagged Mcl-1/5-carboxyfluorescein-Bid (unknown origin) after 1... | 27008174 |
| Bcl-xL/BAK | Ki | = | 1200.0 | nM | 5.92 | Inhibition of His-tagged Bcl-xL/5-carboxyfluorescein-Bak (unknown origin) after ... | 27008174 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33214832 | 10.1021/acsmedchemlett.0c00353 | PC-3 | 5 |
| 33214832 | 10.1021/acsmedchemlett.0c00353 | Small ubiquitin-related modifier 1 | 3 |
| 27008174 | 10.1021/acs.jnatprod.5b00915 | Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | 1 |
| 27008174 | 10.1021/acs.jnatprod.5b00915 | Bcl-xL/BAK | 1 |
| 27008174 | 10.1021/acs.jnatprod.5b00915 | HCT-116 | 1 |
| 33214832 | 10.1021/acsmedchemlett.0c00353 | MDA-MB-231 | 1 |
| 33214832 | 10.1021/acsmedchemlett.0c00353 | Small ubiquitin-related modifier 2 | 1 |
Data from ChEMBL 36 via Core Engine