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Compound Detail

CHEMBL3775612

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O=C(O)c1ccncc1NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775612
Phase Preclinical
Structure Type MOL
InChI Key WQXQGYTXHBAVJS-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
2.39
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N2O2
MW 228.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.90

Activity Summary

IC50 7 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 7.4 7.4 39.8 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 7.2 7.2 63.1 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 7.0 5.2667 100.0 3
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 6.9 6.9 125.9 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4E IC50 = 39.81 nM 7.4 Inhibition of KDM4E (unknown origin) using H3K9Me3 peptide as substrate assessed... 26771107
Lysine-specific demethylase 4D IC50 = 63.1 nM 7.2 Inhibition of human KDM4D (11 to 341 residues) using H3K9Me3 peptide as substrat... 26771107
Lysine-specific demethylase 4C IC50 = 100.0 nM 7.0 Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed... 26771107
Lysine-specific demethylase 4A IC50 = 125.89 nM 6.9 Inhibition of KDM4A (unknown origin) using H3K9Me3 peptide as substrate assessed... 26771107
Lysine-specific demethylase 6B IC50 = 6309.57 nM 5.2 Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 pep... 26771107
Lysine-specific demethylase 4C IC50 = 39810.72 nM 4.4 Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells ... 26771107
Lysine-specific demethylase 4C IC50 = 40000.0 nM 4.4 Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells ... 26771107

Literature References

PubMed DOI Target Context # Activities
26771107 10.1021/acs.jmedchem.5b01537 Lysine-specific demethylase 4C 4
26771107 10.1021/acs.jmedchem.5b01537 Lysine-specific demethylase 6B 1
26771107 10.1021/acs.jmedchem.5b01537 Unchecked 1
26771107 10.1021/acs.jmedchem.5b01537 Lysine-specific demethylase 4A 1
26771107 10.1021/acs.jmedchem.5b01537 Lysine-specific demethylase 4D 1
26771107 10.1021/acs.jmedchem.5b01537 Lysine-specific demethylase 4E 1
37527664 10.1021/acs.jmedchem.3c01114 Bifunctional peptidase and arginyl-hydroxylase JMJD5 1

Data from ChEMBL 36 via Core Engine