Compound Detail
CHEMBL1376974
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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.O
Basic Information
| ChEMBL ID | CHEMBL1376974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPJYMUQSRFJSEW-ZOWNYOTGSA-N |
| Parent Compound | CHEMBL34259 |
| Active Moiety | CHEMBL34259 |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
0.27
ALogP
10
HBA
5
HBD
210.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.96 | 7.2025 | 11.0 | 4 |
| Streptokinase A CHEMBL1293228 | EC50 | 6.21 | 6.21 | 610.0 | 1 |
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 6.21 | 6.21 | 621.0 | 1 |
| Streptococcus CHEMBL612313 | EC50 | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 11.0 | nM | 7.96 | PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... | - |
| Unchecked | EC50 | = | 74.0 | nM | 7.13 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| Unchecked | EC50 | = | 78.0 | nM | 7.11 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| Unchecked | EC50 | = | 244.0 | nM | 6.61 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Streptococcus sp. 'group A' | EC50 | = | 621.0 | nM | 6.21 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptokinase A | EC50 | = | 610.0 | nM | 6.21 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptococcus | EC50 | = | 650.0 | nM | 6.19 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4513141 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513141 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513141 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513141 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513141 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513141 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513141 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine