Compound Detail
CHEMBL4646431
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Basic Information
| ChEMBL ID | CHEMBL4646431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOLYNCLYMBLPIW-ZVIVXHKUSA-N |
1
Targets
2
Activities
2
Assay Types
9
PK Parameters
14
Publications
0
Known Names
Molecular Properties
326.5
MW (Da)
2.91
ALogP
3
HBA
2
HBD
35.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.7
Ki 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | Ki | 8.21 | 8.21 | 6.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 189.0 | ng.hr.mL-1 | Mus musculus |
| CL | 25.0 | mL.min-1.g-1 | Mus musculus |
| CL | 15.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 41.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 9.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 161.67 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 122.52 | nM | Mus musculus |
| F | 59.0 | % | Mus musculus |
| T1/2 | 25.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | EC50 | = | 2.0 | nM | 8.7 | Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expr... | 32551003 |
| Lysine-specific histone demethylase 1A | Ki | = | 6.1 | nM | 8.21 | Time dependant inhibition of recombinant N-terminal His-tagged LSD1 (unknown ori... | 32551003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32551003 | 10.1021/acsmedchemlett.0c00060 | ADMET | 12 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | Lysine-specific histone demethylase 1A | 5 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | Kasumi 1 | 2 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | Lysine-specific demethylase 2A | 1 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | Amine oxidase [flavin-containing] A | 1 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | Amine oxidase [flavin-containing] B | 1 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | MOLM-13 | 1 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | MV4-11 | 1 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | NOMO-1 | 1 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | OCI-AML-3 | 1 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | OCI-AML-5 | 1 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | SET-2 | 1 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | SKM-1 | 1 |
| 32551003 | 10.1021/acsmedchemlett.0c00060 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine