Compound Detail
CHEMBL1888104
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Basic Information
| ChEMBL ID | CHEMBL1888104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVMSPCODNMIVPY-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
407.4
MW (Da)
3.66
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
Kd 1 meas. best 4.52
Ki 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 5.37 | 5.37 | 4230.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.3 | 5.3 | 5020.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.3 | 5.3 | 5010.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | Kd | 4.52 | 4.52 | 30200.0 | 1 |
| Hexokinase-1 CHEMBL2688 | IC50 | 4.39 | 4.39 | 40300.0 | 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 | = | 4230.0 | nM | 5.37 | Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origi... | 24749893 |
| Hexokinase HKDC1 | IC50 | = | 5020.0 | nM | 5.3 | PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 5010.0 | nM | 5.3 | Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E... | 24749893 |
| Keap1/Nrf2 | Kd | = | 30200.0 | nM | 4.52 | Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ... | 24417449 |
| Hexokinase-1 | IC50 | = | 40300.0 | nM | 4.39 | PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24749893 | 10.1021/jm500010b | Induced myeloid leukemia cell differentiation protein Mcl-1 | 2 |
| 24417449 | 10.1021/jm4017174 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine