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Compound Detail

CHEMBL4226861

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COc1cc(-c2ccnn2-c2cc(C(=O)O)ccn2)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4226861
Phase Preclinical
Structure Type MOL
InChI Key DQZXWCVKIBSQAJ-UHFFFAOYSA-N
3
Targets
17
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
2.95
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.80
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 C17H15N3O3
MW 309.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.28

Activity Summary

IC50 17 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 7.26 6.608 55.0 5
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.26 6.5517 55.0 6
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.0 5.465 1000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 55.0 nM 7.26 Enzyme Inhibition Assay: The ability of test compounds to inhibit the activity o... -
Lysine-specific demethylase 5A IC50 = 55.0 nM 7.26 Enzyme Inhibition Assay: The enzymatic assay of Jarid1A activity is based upon T... -
Lysine-specific demethylase 5A IC50 = 100.0 nM 7.0 Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residu... -
Lysine-specific demethylase 5B IC50 = 100.0 nM 7.0 Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 res... -
Lysine-specific demethylase 5B IC50 = 540.0 nM 6.27 Inhibition of KDM5B (unknown origin) preincubated with enzyme 29627262
Lysine-specific demethylase 5B IC50 = 550.0 nM 6.26 Jarid1B Assay: The ability of test compounds to inhibit the activity of Jarid1B ... -
Lysine-specific demethylase 5B IC50 = 550.0 nM 6.26 In Vitro Enzyme Inhibition Assay: The ability of test compounds to inhibit the a... -
Lysine-specific demethylase 5A IC50 = 550.0 nM 6.26 In Vitro Enzyme Inhibition Assay: The enzymatic assay of Jarid1A activity is bas... -
Lysine-specific demethylase 5A IC50 = 550.0 nM 6.26 Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolv... -
Lysine-specific demethylase 5B IC50 = 550.0 nM 6.26 Jarid1B Assay: The ability of test compounds to inhibit the activity of Jarid1B ... -
Lysine-specific demethylase 5A IC50 = 550.0 nM 6.26 Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolv... -
Lysine-specific demethylase 4C IC50 = 1000.0 nM 6.0 Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues)... -
Lysine-specific demethylase 4C IC50 = 1800.0 nM 5.75 Inhibition of KDM4C (unknown origin) preincubated with enzyme 29627262
Lysine-specific demethylase 4C IC50 = 5500.0 nM 5.26 JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C wa... -
Lysine-specific demethylase 4C IC50 = 5500.0 nM 5.26 Activity Assay: The ability of test compounds to inhibit the activity of JMJD2C ... -
Lysine-specific demethylase 4C IC50 = 5500.0 nM 5.26 JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C wa... -
Lysine-specific demethylase 4C IC50 = 5500.0 nM 5.26 In Vitro Enzyme Inhibition Assay: The ability of test compounds to inhibit the a... -

Literature References

PubMed DOI Target Context # Activities
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 5B 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 4C 1

Data from ChEMBL 36 via Core Engine