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Compound Detail

CHEMBL3787669

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

Basic Information

ChEMBL ID CHEMBL3787669
Phase Preclinical
Structure Type MOL
InChI Key RGGMVQDDHDCRDM-UHFFFAOYSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
0.28
ALogP
5
HBA
2
HBD
85.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H24N4O3
MW 308.38
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.54

Activity Summary

IC50 15 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 8.85 8.225 1.4 2
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 8.65 7.895 2.2 6
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 8.0 7.0767 9.9 3
Lysine-specific demethylase 2B
CHEMBL3779760
 IC50 7.0 7.0 100.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 6.76 6.76 172.0 1
MCF7
CHEMBL387
 IC50 6.0 6.0 1000.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5A IC50 = 1.42 nM 8.85 Inhibition of KDM5A (unknown origin) incubated for 2 hrs by Alphascreen assay 38168630
Lysine-specific demethylase 5B IC50 = 2.23 nM 8.65 Inhibition of KDM5B (unknown origin) incubated for 2 hrs by Alphascreen assay 38168630
Lysine-specific demethylase 5B IC50 = 4.0 nM 8.4 Inhibition of KDM5B (unknown origin) 32883639
Lysine-specific demethylase 5B IC50 = 4.0 nM 8.4 Inhibition of KDM5B (unknown origin) 36931124
Lysine-specific demethylase 5B IC50 = 4.0 nM 8.4 Inhibition of recombinant human KDM5B (M1 to R822 residues) expressed in Sf9 cel... 38749268
Lysine-specific demethylase 5C IC50 = 9.92 nM 8.0 Inhibition of KDM5C (unknown origin) incubated for 2 hrs by Alphascreen assay 38168630
Lysine-specific demethylase 5A IC50 = 25.0 nM 7.6 Inhibition of N-terminal his6-tagged human KDM5A (1 to 797 residues) expressed i... 34555614
Lysine-specific demethylase 5B IC50 = 30.0 nM 7.52 Inhibition of N-terminal his6-tagged human KDM5B (1 to 769 residues) expressed i... 34555614
Lysine-specific demethylase 5C IC50 = 59.0 nM 7.23 Inhibition of N-terminal his6-tagged human KDM5C (1 to 839 residues) expressed i... 34555614
Lysine-specific demethylase 2B IC50 = 100.0 nM 7.0 Inhibition of recombinant human C-terminal FLAG-tagged KDM2B (1 to 650 residues)... 26710088
Lysine-specific demethylase 4A IC50 = 172.0 nM 6.76 Inhibition of KDM4A (unknown origin) incubated for 2 hrs by Alphascreen assay 38168630
MCF7 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 26710088
Lysine-specific demethylase 5C IC50 = 1000.0 nM 6.0 Inhibition of KDM5C in human U2OS cells assessed as reduction in demethylation o... 26710088
Lysine-specific demethylase 5B IC50 = 1000.0 nM 6.0 Inhibition of KDM5B in human U2OS cells assessed as reduction in demethylation o... 26710088
Lysine-specific demethylase 6B IC50 = 1400.0 nM 5.85 Inhibition of KDM6B (unknown origin) 32883639

Literature References

PubMed DOI Target Context # Activities
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 5B 2
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 5C 2
32883639 10.1016/j.ejmech.2020.112760 Lysine-specific demethylase 5B 1
38749268 10.1016/j.ejmech.2024.116494 Lysine-specific demethylase 5B 1
38168630 10.1016/j.bmc.2023.117579 Lysine-specific demethylase 5C 1
38168630 10.1016/j.bmc.2023.117579 Lysine-specific demethylase 5A 1
38168630 10.1016/j.bmc.2023.117579 Lysine-specific demethylase 5B 1
36931124 10.1016/j.ejmech.2023.115250 Lysine-specific demethylase 5B 1
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 5C 1
34555614 10.1016/j.ejmech.2021.113855 MM1.S 1
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 5A 1
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 5B 1
32883639 10.1016/j.ejmech.2020.112760 Lysine-specific demethylase 6B 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 2B 1
26710088 10.1021/acs.jmedchem.5b01758 MCF7 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 6B 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 6A 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 4C 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 4B 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 4A 1

Data from ChEMBL 36 via Core Engine