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Compound Detail

CHEMBL1797639

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NC1CC1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1797639
Phase Preclinical
Structure Type MOL
InChI Key DTPSXFMGMQOVTG-STEQJIOHSA-N
2
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
3.39
ALogP
4
HBA
3
HBD
93.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N3O3
MW 443.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.55

Activity Summary

IC50 14 meas. best 5.7
Ki 4 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 5.7 5.6111 2000.0 9
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 5.24 5.24 5700.0 2
Lysine-specific histone demethylase 2
CHEMBL1938208
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 2000.0 nM 5.7 Inhibition of LSD1 21596573
Lysine-specific histone demethylase 1A IC50 = 2500.0 nM 5.6 Inhibition of N terminal hexahistidine-tag recombinant human LSD1 expressed in E... 22975593
Lysine-specific histone demethylase 1A IC50 = 2500.0 nM 5.6 Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrat... 24237195
Lysine-specific histone demethylase 1A IC50 = 2500.0 nM 5.6 Inhibition of N-terminal His-tagged human LSD-1 expressed in Escherichia coli BL... -
Lysine-specific histone demethylase 1A IC50 = 2500.0 nM 5.6 Inhibition of N-terminal hexahistidine-tagged human LSD1 (1 to 852 amino acid re... 26086931
Lysine-specific histone demethylase 1A IC50 = 2500.0 nM 5.6 Inhibition of full length human fusion His6 tagged LSD1 expressed in Escherichia... -
Lysine-specific histone demethylase 1A IC50 = 2500.0 nM 5.6 Inhibition of human LSD1 using H3K4 peptide as substrate by peroxidase-coupled a... 26794039
Lysine-specific histone demethylase 1A IC50 = 2500.0 nM 5.6 Inhibition of N-terminal hexahistidine-tagged human LSD1 (1 to 852 amino acids) ... 32931269
Lysine-specific histone demethylase 1A IC50 = 2500.0 nM 5.6 Inhibition of LSD1 (unknown origin) 37014989
Lysine-specific histone demethylase 1A Ki = 5700.0 nM 5.24 Inhibition of LSD1 21955276
Lysine-specific histone demethylase 1A Ki = 5700.0 nM 5.24 Inhibition of N terminal hexahistidine-tag recombinant human LSD1 expressed in E... 22975593
Lysine-specific histone demethylase 2 IC50 = 26000.0 nM 4.58 Inhibition of recombinant human LSD2 using H3K4 peptide as substrate assessed as... 26794039

Literature References

PubMed DOI Target Context # Activities
21955276 10.1021/jm201048w Lysine-specific histone demethylase 1A 2
21955276 10.1021/jm201048w Amine oxidase [flavin-containing] A 2
21955276 10.1021/jm201048w Amine oxidase [flavin-containing] B 2
22975593 10.1016/j.ejmech.2012.08.010 Lysine-specific histone demethylase 1A 2
- 10.1039/C1MD00199J Unchecked 2
37014989 10.1021/acs.jmedchem.2c01527 Lysine-specific histone demethylase 1A 1
21596573 10.1016/j.bmc.2011.01.046 Lysine-specific histone demethylase 1A 1
26794039 10.1016/j.bmcl.2016.01.036 Lysine-specific histone demethylase 1A 1
- 10.1039/C4MD00330F SH-SY5Y 1
- 10.1039/C4MD00330F HeLa 1
- 10.1039/C4MD00330F Lysine-specific histone demethylase 1A 1
26086931 10.1021/acs.jmedchem.5b00229 Amine oxidase [flavin-containing] A 1
26086931 10.1021/acs.jmedchem.5b00229 Amine oxidase [flavin-containing] B 1
26086931 10.1021/acs.jmedchem.5b00229 Lysine-specific histone demethylase 1A 1
- 10.1039/C1MD00199J Lysine-specific histone demethylase 1A 1
24237195 10.1021/jm400870h Lysine-specific histone demethylase 1A 1
22975593 10.1016/j.ejmech.2012.08.010 HeLa 1
22975593 10.1016/j.ejmech.2012.08.010 HCT-116 1
22975593 10.1016/j.ejmech.2012.08.010 PC-3 1
22975593 10.1016/j.ejmech.2012.08.010 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine