Compound Detail
CHEMBL4856172
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Basic Information
| ChEMBL ID | CHEMBL4856172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZINQDMVPWVWQNM-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
3
PK Parameters
16
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
5.99
ALogP
4
HBA
1
HBD
52.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.73 | 5.73 | 1870.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.47 | 5.47 | 3360.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.39 | 5.39 | 4080.0 | 1 |
| THLE-2 CHEMBL4296500 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.31 | 5.31 | 4870.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.19 | 5.19 | 6470.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 137.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 123.8 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 0.1683 | 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 | = | 61.0 | nM | 7.21 | Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluoromet... | 33945992 |
| NCI-H460 | IC50 | = | 1870.0 | nM | 5.73 | Antiproliferative activity against human NCI-H460 cells assessed as reduction in... | 33945992 |
| MCF7 | IC50 | = | 3360.0 | nM | 5.47 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33945992 |
| A549 | IC50 | = | 4080.0 | nM | 5.39 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 33945992 |
| THLE-2 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human THLE-2 cells assessed as reduction in cell viability ... | 33945992 |
| THP-1 | IC50 | = | 4870.0 | nM | 5.31 | Antiproliferative activity against human THP-1 cells assessed as reduction in ce... | 33945992 |
| MGC-803 | IC50 | = | 6470.0 | nM | 5.19 | Antiproliferative activity against human MGC-803 cells assessed as reduction in ... | 33945992 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33945992 | 10.1016/j.ejmech.2021.113501 | ADMET | 5 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | Unchecked | 2 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | Lysine-specific histone demethylase 1A | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | Amine oxidase [flavin-containing] A | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | Amine oxidase [flavin-containing] B | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | MCF7 | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | MGC-803 | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | NCI-H460 | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | A549 | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | THP-1 | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | THLE-2 | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | Cytochrome P450 2C9 | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | Cytochrome P450 2C19 | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | Cytochrome P450 2D6 | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | Cytochrome P450 3A4 | 1 |
| 33945992 | 10.1016/j.ejmech.2021.113501 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine