Compound Detail
CHEMBL4299278
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CC(C)C[C@@H](NC(=O)[C@@H](CCCNN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4299278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDXPAATXFDQXHC-GHOALMBASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
3762.4
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Lysine-specific demethylase 5A CHEMBL2424504 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
| Lysine-specific histone demethylase 2 CHEMBL1938208 | IC50 | 4.63 | 4.63 | 23200.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 290.0 | nM | 6.54 | Inhibition of full length N-terminal His-tagged human recombinant LSD1 (1 to 852... | 26700437 |
| Lysine-specific demethylase 5A | IC50 | = | 12900.0 | nM | 4.89 | Inhibition of JARID1A (unknown origin) using H3K4me3 peptide substrate preincuba... | 26700437 |
| Lysine-specific histone demethylase 2 | IC50 | = | 23200.0 | nM | 4.63 | Inhibition of full length N-terminal His-tagged human LSD2 (1 to 822 residues) e... | 26700437 |
| Amine oxidase [flavin-containing] B | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI inse... | 26700437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26700437 | 10.1021/acs.jmedchem.5b01323 | Lysine-specific histone demethylase 1A | 6 |
| 26700437 | 10.1021/acs.jmedchem.5b01323 | Unchecked | 4 |
| 26700437 | 10.1021/acs.jmedchem.5b01323 | Lysine-specific demethylase 5A | 4 |
| 26700437 | 10.1021/acs.jmedchem.5b01323 | Lysine-specific histone demethylase 2 | 4 |
| 26700437 | 10.1021/acs.jmedchem.5b01323 | HeLa | 4 |
| 26700437 | 10.1021/acs.jmedchem.5b01323 | Amine oxidase [flavin-containing] B | 1 |
| 26700437 | 10.1021/acs.jmedchem.5b01323 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine