Compound Detail
CHEMBL1344339
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CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](C)C(=O)[O-])CC[C@@H]1C.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1344339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTADJXGYSIFIAD-AAHXXMDQSA-M |
| Parent Compound | CHEMBL1617249 |
| Active Moiety | CHEMBL1617249 |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
6.21
ALogP
3
HBA
2
HBD
79.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptokinase A CHEMBL1293228 | EC50 | 6.9 | 6.9 | 127.0 | 1 |
| Streptococcus CHEMBL612313 | EC50 | 6.83 | 6.83 | 147.0 | 1 |
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 6.7 | 6.7 | 202.0 | 1 |
| Zinc finger protein mex-5 CHEMBL1293319 | EC50 | 5.93 | 5.93 | 1165.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.85 | 4.845 | 14164.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Streptokinase A | EC50 | = | 127.0 | nM | 6.9 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptococcus | EC50 | = | 147.0 | nM | 6.83 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
| Streptococcus sp. 'group A' | EC50 | = | 202.0 | nM | 6.7 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Zinc finger protein mex-5 | EC50 | = | 1165.0 | nM | 5.93 | PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... | - |
| Unchecked | EC50 | = | 14164.0 | nM | 4.85 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Unchecked | EC50 | = | 14402.0 | nM | 4.84 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
Data from ChEMBL 36 via Core Engine