Compound Detail
CHEMBL1330929
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Cc1c(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c(=O)n(-c2ccccc2)n1C
Basic Information
| ChEMBL ID | CHEMBL1330929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHPCBNTZWHRVDF-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
4.75
ALogP
9
HBA
1
HBD
99.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.62
IC50 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.48 | 5.48 | 3310.0 | 1 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 4.62 | 4.62 | 24140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3310.0 | nM | 5.48 | PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... | - |
| Heat shock factor protein 1 | EC50 | = | 24140.0 | nM | 4.62 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... | - |
Data from ChEMBL 36 via Core Engine