Compound Detail
CHEMBL3914588
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Basic Information
| ChEMBL ID | CHEMBL3914588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRHTTZGDEYILMI-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
3.04
ALogP
5
HBA
5
HBD
133.6
PSA (Ų)
0.22
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.82 | 4.61 | 15000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of HDAC (unknown origin) using Fluor-Lys as substrate | - |
| NON-PROTEIN TARGET | IC50 | = | 15000.0 | nM | 4.82 | Antiproliferative activity against human HeLa cells | - |
| NON-PROTEIN TARGET | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human PC3 cells | - |
| NON-PROTEIN TARGET | IC50 | = | 30000.0 | nM | 4.52 | Antiproliferative activity against human SQ20B cells | - |
| NON-PROTEIN TARGET | IC50 | = | 40000.0 | nM | 4.4 | Antiproliferative activity against human MCF7 cells | - |
Data from ChEMBL 36 via Core Engine