Compound Detail
CHEMBL1966952
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Basic Information
| ChEMBL ID | CHEMBL1966952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGCCBECMXDQXGR-FSJBWODESA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
396.8
MW (Da)
5.31
ALogP
5
HBA
2
HBD
96.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.14
EC50 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.75 | 5.35 | 1781.0 | 2 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 5.14 | 5.14 | 7216.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.04 | 5.04 | 9130.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 4.54 | 4.54 | 28500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 1781.0 | nM | 5.75 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| Bcl-2-like protein 1 | IC50 | = | 7216.0 | nM | 5.14 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of MCL1: fluorescence polarizatio... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 9130.0 | nM | 5.04 | PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... | - |
| Unchecked | EC50 | = | 11340.0 | nM | 4.95 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... | - |
| Hexokinase HKDC1 | IC50 | = | 28500.0 | nM | 4.54 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
Data from ChEMBL 36 via Core Engine