Compound Detail
CHEMBL1304169
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Basic Information
| ChEMBL ID | CHEMBL1304169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCHCGISPCBKUDS-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
4.84
ALogP
6
HBA
1
HBD
74.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.41
IC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 6.41 | 6.41 | 391.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.04 | 6.04 | 905.0 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 5.95 | 5.95 | 1122.0 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 5.62 | 5.455 | 2369.0 | 2 |
| Streptococcus CHEMBL612313 | EC50 | 5.53 | 5.53 | 2960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Streptococcus sp. 'group A' | EC50 | = | 391.0 | nM | 6.41 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Unchecked | EC50 | = | 905.0 | nM | 6.04 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Streptokinase A | EC50 | = | 1122.0 | nM | 5.95 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 2369.0 | nM | 5.62 | PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... | - |
| Streptococcus | EC50 | = | 2960.0 | nM | 5.53 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 5088.0 | nM | 5.29 | PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... | - |
Data from ChEMBL 36 via Core Engine