Compound Detail
CHEMBL1994371
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CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N\c1cccc(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL1994371 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWRGQXIDZMNJKU-XHFTXJRRSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
5.19
ALogP
8
HBA
1
HBD
135.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.5
IC50 3 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aminopeptidase N CHEMBL4117 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 5.5 | 5.5 | 3173.0 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 5.45 | 5.45 | 3569.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.17 | 5.17 | 6696.0 | 1 |
| Streptococcus CHEMBL612313 | EC50 | 5.07 | 5.07 | 8582.0 | 1 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.53 | 4.53 | 29400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aminopeptidase N | IC50 | = | 2200.0 | nM | 5.66 | PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... | - |
| Streptococcus sp. 'group A' | EC50 | = | 3173.0 | nM | 5.5 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptokinase A | EC50 | = | 3569.0 | nM | 5.45 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 6695.99 | nM | 5.17 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Streptococcus | EC50 | = | 8582.0 | nM | 5.07 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
| Envelope glycoprotein gp160 | IC50 | = | 29400.0 | nM | 4.53 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
Data from ChEMBL 36 via Core Engine