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Compound Detail

CHEMBL4207583

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O=C(O)c1ccncc1NC[C@@H]1CCCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207583
Phase Preclinical
Structure Type MOL
InChI Key DGPKTIKFLWFZTL-ZDUSSCGKSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
3.31
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.90
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 C17H18N2O2
MW 282.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.46

Activity Summary

IC50 13 meas. best 8.1
EC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 8.1 6.72 8.0 4
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 6.26 6.26 550.0 4
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 6.26 6.26 550.0 4
Unchecked
CHEMBL612545
 IC50 6.26 6.26 550.0 1
KYSE-150 cell line
CHEMBL613998
 EC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4C IC50 = 8.0 nM 8.1 Inhibition of KDM4C (unknown origin) using biotinylated H3K9me3 peptide and alph... 28835804
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 ... -
Unchecked IC50 = 550.0 nM 6.26 JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C wa... -
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 4C IC50 = 550.0 nM 6.26 JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C wa... -
Lysine-specific demethylase 5A IC50 = 550.0 nM 6.26 Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET): Jarid1A: The enz... -
Lysine-specific demethylase 5B IC50 = 550.0 nM 6.26 Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET): Jarid1B: The abi... -
Lysine-specific demethylase 4C IC50 = 550.0 nM 6.26 Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET): JMJD2C: The abil... -
Lysine-specific demethylase 5A IC50 = 550.0 nM 6.26 In Vitro Enzyme Inhibition Assay: Jarid1A: The enzymatic assay of Jarid1A activi... -
Lysine-specific demethylase 5B IC50 = 550.0 nM 6.26 In Vitro Enzyme Inhibition Assay: Jarid1B: The ability of test compounds to inhi... -
Lysine-specific demethylase 4C IC50 = 550.0 nM 6.26 In Vitro Enzyme Inhibition Assay: JMJD2C: The ability of test compounds to inhib... -
KYSE-150 cell line EC50 = 4000.0 nM 5.4 Antiproliferative activity against human KYSE-150 cells after 168 hrs by 5-bromo... 28835804

Literature References

PubMed DOI Target Context # Activities
28835804 10.1021/acsmedchemlett.7b00220 Lysine-specific demethylase 4C 1
28835804 10.1021/acsmedchemlett.7b00220 KYSE-150 cell line 1

Data from ChEMBL 36 via Core Engine