Compound Detail
CHEMBL3754555
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Basic Information
| ChEMBL ID | CHEMBL3754555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDTKZCYBURIJJH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
3.31
ALogP
7
HBA
2
HBD
96.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 6B CHEMBL1938211 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 4.278 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 6B | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as subs... | 26776360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26776360 | 10.1016/j.bmcl.2016.01.006 | Liver microsome | 2 |
| 26776360 | 10.1016/j.bmcl.2016.01.006 | Lysine-specific demethylase 6B | 1 |
| 26776360 | 10.1016/j.bmcl.2016.01.006 | Cytochrome P450 3A4 | 1 |
| 26776360 | 10.1016/j.bmcl.2016.01.006 | Cytochrome P450 2D6 | 1 |
| 26776360 | 10.1016/j.bmcl.2016.01.006 | Cytochrome P450 2C9 | 1 |
| 26776360 | 10.1016/j.bmcl.2016.01.006 | Cytochrome P450 1A2 | 1 |
| 26776360 | 10.1016/j.bmcl.2016.01.006 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine