Compound Detail
CHEMBL4297289
BOMEDEMSTAT 🧪 Phase III
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🧪 Phase III
CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4297289 |
| Name | BOMEDEMSTAT |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | KQKBMHGOHXOHTD-KKUQBAQOSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
2
Known Names
7
Indications
1
Mechanisms
Molecular Properties
519.6
MW (Da)
2.20
ALogP
7
HBA
2
HBD
95.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Lysine-specific histone demethylase 1 inhibitor | INHIBITOR | Lysine-specific histone demethylase 1A | ✓ | ✓ |
Indications
Thrombocythemia, Essential Polycythemia Vera Primary Myelofibrosis Leukemia, Myeloid, Acute Myelodysplastic Syndromes Neoplasms Small Cell Lung Carcinoma
Activity Summary
IC50 6 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.25 | 5.75 | 56.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 56.8 | nM | 7.25 | Inhibition of LSD1 (unknown origin) | 37086699 |
| Lysine-specific histone demethylase 1A | IC50 | = | 10000.0 | nM | 5.0 | In Vitro Assay: Briefly, bulk histones, histone peptides or nucleosomes are incu... | - |
| Lysine-specific histone demethylase 1A | IC50 | = | 10000.0 | nM | 5.0 | Biological Activity Assay: The KDM1A demethylase enzyme activity can obtained fr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36537915 | 10.1021/acs.jmedchem.2c01324 | Lysine-specific histone demethylase 1A | 1 |
| 37086699 | 10.1016/j.ejmech.2023.115367 | Lysine-specific histone demethylase 1A | 1 |
| 38043489 | 10.1016/j.ejmech.2023.115999 | Lysine-specific histone demethylase 1A | 1 |
| 38214982 | 10.1021/acs.jmedchem.3c02133 | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine