Compound Detail
CHEMBL587994
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CCC(/C=C1\Sc2ccc3ccccc3c2N1C)=C\c1sc2ccc3ccccc3c2[n+]1C.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL587994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTZQODFHTUJZPJ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL581251 |
| Active Moiety | CHEMBL581251 |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
465.7
MW (Da)
7.91
ALogP
3
HBA
0
HBD
7.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BJ CHEMBL614358 | EC50 | 6.79 | 6.5667 | 164.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 6.4 | 5.93 | 395.0 | 2 |
| Streptokinase A CHEMBL1293228 | EC50 | 5.57 | 5.57 | 2674.0 | 1 |
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 5.5 | 5.5 | 3135.0 | 1 |
| Streptococcus CHEMBL612313 | EC50 | 4.81 | 4.81 | 15521.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BJ | EC50 | = | 164.0 | nM | 6.79 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 343.0 | nM | 6.46 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 352.0 | nM | 6.45 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
| Unchecked | EC50 | = | 395.0 | nM | 6.4 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Streptokinase A | EC50 | = | 2674.0 | nM | 5.57 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptococcus sp. 'group A' | EC50 | = | 3135.0 | nM | 5.5 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Unchecked | EC50 | = | 3459.0 | nM | 5.46 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation to Identify Activato... | - |
| Streptococcus | EC50 | = | 15521.0 | nM | 4.81 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
Data from ChEMBL 36 via Core Engine