Compound Detail
CHEMBL1334646
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CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12.Cl
Basic Information
| ChEMBL ID | CHEMBL1334646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTHVZGBRZYCENJ-BZJZLAOJSA-N |
| Parent Compound | CHEMBL284741 |
| Active Moiety | CHEMBL284741 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
-0.21
ALogP
9
HBA
6
HBD
181.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.02
IC50 2 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptokinase A CHEMBL1293228 | EC50 | 7.02 | 7.02 | 96.0 | 1 |
| Streptococcus CHEMBL612313 | EC50 | 7.01 | 7.01 | 98.0 | 1 |
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 7.0 | 7.0 | 99.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.22 | 5.115 | 5950.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Streptokinase A | EC50 | = | 96.0 | nM | 7.02 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptococcus | EC50 | = | 98.0 | nM | 7.01 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
| Streptococcus sp. 'group A' | EC50 | = | 99.0 | nM | 7.0 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Unchecked | IC50 | = | 5950.0 | nM | 5.22 | PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... | - |
| Unchecked | IC50 | = | 9730.0 | nM | 5.01 | PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... | - |
Data from ChEMBL 36 via Core Engine