Compound Detail
CHEMBL1595563
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CCOc1ccc(CCNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL1595563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMYROYDAOFGJIK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
4.08
ALogP
7
HBA
3
HBD
104.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.52 | 4.52 | 30070.0 | 1 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.2 | 4.2 | 62500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 30070.0 | nM | 4.52 | PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... | - |
| Envelope glycoprotein gp160 | IC50 | = | 62500.0 | nM | 4.2 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
Data from ChEMBL 36 via Core Engine