Compound Detail
CHEMBL1255818
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Basic Information
| ChEMBL ID | CHEMBL1255818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZRNJQYCOSMOJS-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
254.2
MW (Da)
2.87
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.49
Ki 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.19 | 6.19 | 650.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.49 | 5.49 | 3270.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.18 | 4.18 | 66300.0 | 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 | Ki | = | 650.0 | nM | 6.19 | Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human M... | 33218896 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 3270.0 | nM | 5.49 | Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human M... | 33218896 |
| Unchecked | IC50 | = | 9600.0 | nM | 5.02 | Inhibition kidney aldose reductase 2 by spectrophotometric analysis | 20805028 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 66300.0 | nM | 4.18 | Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis | 20805028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20805028 | 10.1016/j.bmcl.2010.08.038 | Unchecked | 3 |
| 33218896 | 10.1016/j.bmc.2020.115851 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 2 |
| 20805028 | 10.1016/j.bmcl.2010.08.038 | Aldo-keto reductase family 1 member B1 | 1 |
| 20805028 | 10.1016/j.bmcl.2010.08.038 | Sorbitol dehydrogenase | 1 |
| 20805028 | 10.1016/j.bmcl.2010.08.038 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine