Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3786596

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)c1ccncc1NCC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786596
Phase Preclinical
Structure Type MOL
InChI Key TUXVCHDESZTZON-UHFFFAOYSA-N
2
Targets
16
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
3.41
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.89
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 C17H22N2O2
MW 286.38
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.41

Activity Summary

IC50 16 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 7.0 6.3525 100.0 8
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.0 6.3525 100.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5A IC50 = 100.0 nM 7.0 Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues... 26710088
Lysine-specific demethylase 5B IC50 = 100.0 nM 7.0 Inhibition of recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 resid... 26710088
Lysine-specific demethylase 5A IC50 = 550.0 nM 6.26 Enzymatic Assay: The enzymatic assay of Jarid1A activity is based upon Time Reso... -
Lysine-specific demethylase 5B IC50 = 550.0 nM 6.26 Enzymatic Assay: The ability of test compounds to inhibit the activity of Jarid1... -
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 Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET): The enzymatic as... -
Lysine-specific demethylase 5B IC50 = 550.0 nM 6.26 Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET): The ability of t... -
Lysine-specific demethylase 5A IC50 = 550.0 nM 6.26 In Vitro Enzyme Inhibition Assay: Jarid1A Assay: The enzymatic assay of Jarid1A ... -
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 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 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 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... -

Literature References

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

Data from ChEMBL 36 via Core Engine