Compound Detail
CHEMBL1420497
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COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1
Basic Information
| ChEMBL ID | CHEMBL1420497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INTPYHLXHFYVGB-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.07
ALogP
8
HBA
2
HBD
128.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.47 | 5.1533 | 3400.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3400.0 | nM | 5.47 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 9667.0 | nM | 5.01 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 10500.0 | nM | 4.98 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
Data from ChEMBL 36 via Core Engine