Compound Detail
CHEMBL1497894
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CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C
Basic Information
| ChEMBL ID | CHEMBL1497894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIRPHUSVXRQJFQ-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
3.65
ALogP
10
HBA
2
HBD
135.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.73
IC50 4 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 5.73 | 5.73 | 1858.0 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 5.68 | 5.245 | 2111.0 | 2 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.58 | 5.58 | 2629.9 | 1 |
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL2164 | IC50 | 5.29 | 5.29 | 5109.0 | 1 |
| Aminopeptidase N CHEMBL4117 | IC50 | 4.66 | 4.66 | 21900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Streptococcus sp. 'group A' | EC50 | = | 1858.0 | nM | 5.73 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptokinase A | EC50 | = | 2111.0 | nM | 5.68 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 2629.89 | nM | 5.58 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit | IC50 | = | 5109.0 | nM | 5.29 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Streptokinase A | EC50 | = | 15425.0 | nM | 4.81 | PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... | - |
| Aminopeptidase N | IC50 | = | 21900.0 | nM | 4.66 | PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... | - |
Data from ChEMBL 36 via Core Engine