Compound Detail
CHEMBL2007313
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CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1cc(O)cc(O)c1
Basic Information
| ChEMBL ID | CHEMBL2007313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUKFYYGDSLMVIU-ZVHZXABRSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
2.79
ALogP
9
HBA
3
HBD
154.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.74
IC50 3 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tegument protein VP16 CHEMBL4218 | IC50 | 5.3 | 5.3 | 5004.0 | 1 |
| Nuclear receptor coactivator 3 CHEMBL1615382 | IC50 | 4.99 | 4.99 | 10239.0 | 1 |
| Nuclear receptor coactivator 1 CHEMBL1615387 | IC50 | 4.93 | 4.93 | 11819.0 | 1 |
| BJ CHEMBL614358 | EC50 | 4.74 | 4.6867 | 18120.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 4.57 | 4.57 | 26979.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tegument protein VP16 | IC50 | = | 5004.0 | nM | 5.3 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... | - |
| Nuclear receptor coactivator 3 | IC50 | = | 10239.0 | nM | 4.99 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... | - |
| Nuclear receptor coactivator 1 | IC50 | = | 11819.0 | nM | 4.93 | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... | - |
| BJ | EC50 | = | 18120.0 | nM | 4.74 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 20218.0 | nM | 4.69 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
| BJ | EC50 | = | 23549.0 | nM | 4.63 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | EC50 | = | 26979.0 | nM | 4.57 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
Data from ChEMBL 36 via Core Engine