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Compound Detail

CHEMBL3787664

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Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(OCC2CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787664
Phase Preclinical
Structure Type MOL
InChI Key MWJQMQXBUJYTHO-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.64
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O3
MW 349.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.69

Activity Summary

IC50 9 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 2B
CHEMBL3779760
 IC50 7.0 6.7533 100.0 3
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 7.0 6.7533 100.0 3
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 6.0 6.0 1000.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 6.0 6.0 1000.0 1
Lysine-specific demethylase 5A/5B
CHEMBL4296073
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4C IC50 = 100.0 nM 7.0 Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) ... 26710088
Lysine-specific demethylase 2B IC50 = 100.0 nM 7.0 Inhibition of recombinant human C-terminal FLAG-tagged KDM2B (1 to 650 residues)... 26710088
Lysine-specific demethylase 4C IC50 = 100.0 nM 7.0 Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues)... -
Lysine-specific demethylase 2B IC50 = 100.0 nM 7.0 Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues... -
Lysine-specific demethylase 4C IC50 = 550.0 nM 6.26 JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C wa... -
Lysine-specific demethylase 2B IC50 = 550.0 nM 6.26 FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 wa... -
Lysine-specific demethylase 5A IC50 = 1000.0 nM 6.0 Inhibition of KDM5A in human ZR-75-1 cells assessed as reduction in H3K4me3 deme... 26710088
Lysine-specific demethylase 5B IC50 = 1000.0 nM 6.0 Inhibition of KDM5B in human ZR-75-1 cells assessed as reduction in H3K4me3 deme... 26710088
Lysine-specific demethylase 5A/5B IC50 = 1000.0 nM 6.0 Inhibition of KDM5A/KDM5B in human ZR-75-1 cells assessed as increase in H3K4me3... -

Literature References

PubMed DOI Target Context # Activities
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 5A 2
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 5B 2
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 4C 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 2B 1

Data from ChEMBL 36 via Core Engine