Compound Detail
CHEMBL1555236
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CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL1555236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYLVGQKNNUHXIP-JPRDBURJSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
811.9
MW (Da)
3.16
ALogP
13
HBA
5
HBD
215.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.16 | 5.452 | 692.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 692.0 | nM | 6.16 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Unchecked | EC50 | = | 2020.0 | nM | 5.7 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... | - |
| Unchecked | EC50 | = | 2299.0 | nM | 5.64 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Unchecked | EC50 | = | 2399.0 | nM | 5.62 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose HTS Response to Identify Inhibito... | - |
| Unchecked | EC50 | = | 73124.0 | nM | 4.14 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... | - |
Data from ChEMBL 36 via Core Engine