Compound Detail
CHEMBL374735
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Basic Information
| ChEMBL ID | CHEMBL374735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYUABOGYMWADSF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
140.1
MW (Da)
1.11
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E-selectin CHEMBL3890 | IC50 | 4.5 | 4.5 | 31700.0 | 1 |
| P-selectin CHEMBL5378 | IC50 | 4.5 | 4.5 | 31800.0 | 1 |
| L-selectin CHEMBL3161 | IC50 | 4.42 | 4.42 | 38500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E-selectin | IC50 | = | 31700.0 | nM | 4.5 | Inhibition of human E-selectin after 2 hrs | 17302397 |
| P-selectin | IC50 | = | 31800.0 | nM | 4.5 | Inhibition of human P-selectin after 2 hrs | 17302397 |
| L-selectin | IC50 | = | 38500.0 | nM | 4.42 | Inhibition of human L-selectin after 2 hrs | 17302397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17302397 | 10.1021/jm060536g | HL-60 | 2 |
| 17302397 | 10.1021/jm060536g | E-selectin | 1 |
| 17302397 | 10.1021/jm060536g | P-selectin | 1 |
| 17302397 | 10.1021/jm060536g | L-selectin | 1 |
Data from ChEMBL 36 via Core Engine