Compound Detail
CHEMBL5433666
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Cn1ncc2cc(-c3ncc4c(ccn4C[C@@H]4CCNC4)c3-c3ccc(C#N)c(F)c3)ccc21
Basic Information
| ChEMBL ID | CHEMBL5433666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEAICZQJRUOLCE-QGZVFWFLSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
4.88
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 8.43 | 8.325 | 3.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | 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 | = | 3.7 | nM | 8.43 | Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2... | 37849536 |
| Lysine-specific histone demethylase 1A | IC50 | = | 6.0 | nM | 8.22 | LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was pur... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37849536 | 10.1021/acsmedchemlett.3c00292 | ADMET | 4 |
| 37849536 | 10.1021/acsmedchemlett.3c00292 | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine