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Compound Detail

CHEMBL3781125

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CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781125
Phase Preclinical
Structure Type MOL
InChI Key HFSFENIQYFFMGC-HUQPAIQZSA-N
Parent Compound CHEMBL3782109
Active Moiety CHEMBL3782109
4
Targets
8
Activities
1
Assay Types
15
PK Parameters
9
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
2.51
ALogP
4
HBA
2
HBD
61.6
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 C21H28Cl2N4O
MW 423.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.09

Activity Summary

IC50 8 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LSD1/CoREST complex
CHEMBL3137262
 IC50 7.08 6.9 84.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.54 6.34 290.0 2
Lysine-specific histone demethylase 2
CHEMBL1938208
 IC50 4.44 4.375 36600.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.09 4.08 80500.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 802.58 ng.hr.mL-1 Mus musculus
AUC 757.02 ng.hr.mL-1 Mus musculus
AUC 581.78 ng.hr.mL-1 Mus musculus
AUC 837.62 ng.hr.mL-1 Mus musculus
CL 79.7 mL.min-1.kg-1 Mus musculus
CL 94.8 mL.min-1.kg-1 Mus musculus
Cmax 1920.0 nM Mus musculus
Cmax 739.0 nM Mus musculus
Cmax 147.0 nM Mus musculus
Cmax 138.0 nM Mus musculus
F 22.5 % Mus musculus
F 40.0 % Mus musculus
T1/2 8.52 hr Mus musculus
T1/2 8.09 hr Mus musculus
Tmax 12.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LSD1/CoREST complex IC50 = 84.0 nM 7.08 Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using... 26702542
LSD1/CoREST complex IC50 = 188.5 nM 6.72 Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using... 26702542
Amine oxidase [flavin-containing] A IC50 = 290.0 nM 6.54 Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated f... 26702542
Amine oxidase [flavin-containing] A IC50 = 726.3 nM 6.14 Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated f... 26702542
Lysine-specific histone demethylase 2 IC50 = 36600.0 nM 4.44 Inhibition of KDM1B (unknown origin) 26702542
Lysine-specific histone demethylase 2 IC50 = 49300.0 nM 4.31 Inhibition of KDM1B (unknown origin) 26702542
Amine oxidase [flavin-containing] B IC50 = 80500.0 nM 4.09 Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated f... 26702542
Amine oxidase [flavin-containing] B IC50 = 84600.0 nM 4.07 Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated f... 26702542

Literature References

PubMed DOI Target Context # Activities
26702542 10.1021/acs.jmedchem.5b01209 Mus musculus 22
26702542 10.1021/acs.jmedchem.5b01209 NON-PROTEIN TARGET 9
26702542 10.1021/acs.jmedchem.5b01209 Lysine-specific histone demethylase 1A 4
26702542 10.1021/acs.jmedchem.5b01209 THP-1 4
26702542 10.1021/acs.jmedchem.5b01209 LSD1/CoREST complex 2
26702542 10.1021/acs.jmedchem.5b01209 Amine oxidase [flavin-containing] A 2
26702542 10.1021/acs.jmedchem.5b01209 Amine oxidase [flavin-containing] B 2
26702542 10.1021/acs.jmedchem.5b01209 Lysine-specific histone demethylase 2 2
26702542 10.1021/acs.jmedchem.5b01209 Unchecked 2

Data from ChEMBL 36 via Core Engine