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Compound Detail

CHEMBL3786409

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CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786409
Phase Preclinical
Structure Type MOL
InChI Key NEJVXTLMGJPXNG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
0.76
ALogP
5
HBA
2
HBD
77.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H26F3N5O2
MW 389.42
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.72

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 6.6 6.6 250.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 250.0 nM 6.6 Inhibition of KDM5B (1 to 809 residues) (unknown origin) expressed in Escherichi... 26710088
Lysine-specific demethylase 5C IC50 = 250.0 nM 6.6 Inhibition of recombinant human N-terminal FLAG-tagged KDM5C (2 to 1560 residues... 26710088

Literature References

PubMed DOI Target Context # Activities
26710088 10.1021/acs.jmedchem.5b01758 NON-PROTEIN TARGET 3
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 2B 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 3A 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 3B 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 4A 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 4B 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 4C 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 5B 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 5C 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 6A 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 6B 1

Data from ChEMBL 36 via Core Engine