Compound Detail
CHEMBL592124
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Basic Information
| ChEMBL ID | CHEMBL592124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRJFSYVZVJCLMM-ULJHMMPZSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
3.42
ALogP
6
HBA
1
HBD
105.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.61
EC50 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.61 | 5.575 | 2460.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 5.37 | 5.37 | 4280.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.23 | 5.23 | 5901.8 | 1 |
| C-C chemokine receptor type 6 CHEMBL4423 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.11 | 4.055 | 76890.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase HKDC1 | IC50 | = | 2460.0 | nM | 5.61 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Hexokinase HKDC1 | IC50 | = | 2850.0 | nM | 5.54 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Unchecked | EC50 | = | 4280.0 | nM | 5.37 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 5901.81 | nM | 5.23 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| C-C chemokine receptor type 6 | IC50 | = | 15300.0 | nM | 4.82 | PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... | - |
| Unchecked | IC50 | = | 76890.0 | nM | 4.11 | PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... | - |
| Unchecked | IC50 | = | 99430.0 | nM | 4.0 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine