Compound Detail
CHEMBL1329336
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CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cc(OC)cc(OC)c4)CC3)cc21
Basic Information
| ChEMBL ID | CHEMBL1329336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLGOTEYFWVRMRZ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
2.71
ALogP
8
HBA
2
HBD
113.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.54
IC50 3 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptokinase A CHEMBL1293228 | EC50 | 5.54 | 5.54 | 2909.0 | 1 |
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 5.54 | 5.54 | 2886.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.51 | 4.925 | 3107.0 | 2 |
| Streptococcus CHEMBL612313 | EC50 | 4.52 | 4.52 | 30152.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Streptococcus sp. 'group A' | EC50 | = | 2886.0 | nM | 5.54 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptokinase A | EC50 | = | 2909.0 | nM | 5.54 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Unchecked | IC50 | = | 3107.0 | nM | 5.51 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
| Streptococcus | EC50 | = | 30152.0 | nM | 4.52 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
| Unchecked | IC50 | = | 45760.0 | nM | 4.34 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
Data from ChEMBL 36 via Core Engine