Compound Detail
CHEMBL1535539
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Cc1nn(-c2ccccc2)c2c1C(c1ccc(O)c(O)c1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1535539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWCSVPLYCSMGDA-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
6.39
ALogP
8
HBA
3
HBD
98.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.11
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 6.11 | 6.11 | 772.0 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 5.87 | 5.845 | 1363.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.82 | 1501.0 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 5.33 | 5.155 | 4684.0 | 2 |
| Streptococcus CHEMBL612313 | EC50 | 5.23 | 5.23 | 5878.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Streptococcus sp. 'group A' | EC50 | = | 772.0 | nM | 6.11 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptokinase A | EC50 | = | 1363.0 | nM | 5.87 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptokinase A | EC50 | = | 1530.0 | nM | 5.82 | PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... | - |
| Unchecked | IC50 | = | 1501.0 | nM | 5.82 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 4684.0 | nM | 5.33 | PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... | - |
| Streptococcus | EC50 | = | 5878.0 | nM | 5.23 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 10520.0 | nM | 4.98 | PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... | - |
Data from ChEMBL 36 via Core Engine