Compound Detail
CHEMBL3199539
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3199539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXJFPQOMUJKGCR-SYZQJQIISA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
309.1
MW (Da)
2.10
ALogP
6
HBA
3
HBD
90.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.78
EC50 3 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.78 | 5.78 | 1680.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.51 | 4.95 | 3100.0 | 2 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 4.73 | 4.73 | 18560.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.15 | 4.15 | 71090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase HKDC1 | IC50 | = | 1680.0 | nM | 5.78 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Unchecked | EC50 | = | 3100.0 | nM | 5.51 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Heat shock factor protein 1 | EC50 | = | 18560.0 | nM | 4.73 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... | - |
| Unchecked | EC50 | = | 41129.0 | nM | 4.39 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... | - |
| Unchecked | IC50 | = | 71090.0 | nM | 4.15 | PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... | - |
Data from ChEMBL 36 via Core Engine