Compound Detail
CHEMBL4798849
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Basic Information
| ChEMBL ID | CHEMBL4798849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRINNFFYRQVHGO-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
5.51
ALogP
5
HBA
2
HBD
58.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.54 | 5.54 | 2860.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.23 | 5.23 | 5830.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.22 | 5.22 | 5970.0 | 1 |
| NB-4 CHEMBL614188 | IC50 | 5.02 | 5.02 | 9530.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.01 | 5.01 | 9680.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 50.1 | mL.min-1.g-1 | Homo sapiens |
| CL | 45100.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.4617 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 0.05 | nM | 10.3 | Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate prei... | 32229389 |
| MGC-803 | IC50 | = | 1130.0 | nM | 5.95 | Antiproliferative activity against human MGC-803 cells incubated for 72 hrs by C... | 32229389 |
| PC-3 | IC50 | = | 2860.0 | nM | 5.54 | Antiproliferative activity against human PC-3 cells incubated for 72 hrs by CCK8... | 32229389 |
| MCF7 | IC50 | = | 5830.0 | nM | 5.23 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... | 32229389 |
| A549 | IC50 | = | 5970.0 | nM | 5.22 | Antiproliferative activity against human A549 cells incubated for 72 hrs by CCK8... | 32229389 |
| NB-4 | IC50 | = | 9530.0 | nM | 5.02 | Antiproliferative activity against human NB-4 cells incubated for 72 hrs by CCK8... | 32229389 |
| THP-1 | IC50 | = | 9680.0 | nM | 5.01 | Antiproliferative activity against human THP-1 cells incubated for 72 hrs by CCK... | 32229389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32229389 | 10.1016/j.ejmech.2020.112243 | Lysine-specific histone demethylase 1A | 6 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | MGC-803 | 5 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | ADMET | 5 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | A549 | 1 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | MCF7 | 1 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | PC-3 | 1 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | THP-1 | 1 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | NB-4 | 1 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | Amine oxidase [flavin-containing] A | 1 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | Amine oxidase [flavin-containing] B | 1 |
| 35101649 | 10.1016/j.ejmech.2022.114143 | Lysine-specific histone demethylase 1A | 1 |
| 38762915 | 10.1016/j.ejmech.2024.116470 | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine