Compound Detail
CHEMBL1545384
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CC(C)(C)c1cc(-c2csc(Nc3ccccc3)[n+]2Cc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O.[Br-]
Basic Information
| ChEMBL ID | CHEMBL1545384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOITXZAAYFKPDM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1624421 |
| Active Moiety | CHEMBL1624421 |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
7.49
ALogP
4
HBA
3
HBD
73.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.7
EC50 3 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 5.79 | 5.79 | 1639.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.7 | 5.7 | 2013.3 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 5.67 | 5.67 | 2154.0 | 1 |
| Streptococcus CHEMBL612313 | EC50 | 5.54 | 5.54 | 2869.0 | 1 |
| Plectin CHEMBL1293240 | IC50 | 5.17 | 5.17 | 6694.3 | 1 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.68 | 4.68 | 20680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Streptococcus sp. 'group A' | EC50 | = | 1639.0 | nM | 5.79 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 2013.29 | nM | 5.7 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Streptokinase A | EC50 | = | 2154.0 | nM | 5.67 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptococcus | EC50 | = | 2869.0 | nM | 5.54 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
| Plectin | IC50 | = | 6694.3 | nM | 5.17 | PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1.... | - |
| Envelope glycoprotein gp160 | IC50 | = | 12900.0 | nM | 4.89 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
| Unchecked | IC50 | = | 20680.0 | nM | 4.68 | PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... | - |
Data from ChEMBL 36 via Core Engine