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Compound Detail

CHEMBL4173338

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O=C(CCCCCCNC(=O)c1ccc(CNC2(c3ccccc3)CC2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173338
Phase Preclinical
Structure Type MOL
InChI Key VCBHRMLUMWBNCG-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.65
ALogP
4
HBA
4
HBD
90.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O3
MW 409.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.65

Activity Summary

IC50 11 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.82 7.82 15.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.64 7.64 23.0 1
MGC-803
CHEMBL3706566
 IC50 6.09 6.09 810.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 5.92 5.92 1200.0 1
A549
CHEMBL392
 IC50 5.87 5.87 1340.0 1
SW-620
CHEMBL612262
 IC50 5.63 5.63 2350.0 1
MCF7
CHEMBL387
 IC50 5.37 5.37 4280.0 1
PC-3
CHEMBL390
 IC50 5.26 5.26 5480.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 4.77 4.77 16840.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.68 4.68 21110.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.06 4.06 87090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 15.0 nM 7.82 Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged human HDAC1 expre... 28987602
Histone deacetylase 2 IC50 = 23.0 nM 7.64 Inhibition of C-terminal His-tagged full length human HDAC2 expressed in baculov... 28987602
MGC-803 IC50 = 810.0 nM 6.09 Antiproliferative activity against human MGC803 cells incubated for 72 hrs by MT... 28987602
Lysine-specific histone demethylase 1A IC50 = 1200.0 nM 5.92 Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) express... 28987602
A549 IC50 = 1340.0 nM 5.87 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 28987602
SW-620 IC50 = 2350.0 nM 5.63 Antiproliferative activity against human SW620 cells incubated for 72 hrs by MTT... 28987602
MCF7 IC50 = 4280.0 nM 5.37 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 28987602
PC-3 IC50 = 5480.0 nM 5.26 Antiproliferative activity against human PC3 cells incubated for 72 hrs by MTT a... 28987602
Histone deacetylase 5 IC50 = 16840.0 nM 4.77 Inhibition of C-terminal His-tagged human HDAC5 (656-1122 residues) expressed in... 28987602
Amine oxidase [flavin-containing] A IC50 = 21110.0 nM 4.68 Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-G... 28987602
Amine oxidase [flavin-containing] B IC50 = 87090.0 nM 4.06 Inhibition of MAOB (unknown origin) using beetle luciferin as substrate by MAO-G... 28987602

Literature References

PubMed DOI Target Context # Activities
28987602 10.1016/j.ejmech.2017.09.038 MGC-803 32
28987602 10.1016/j.ejmech.2017.09.038 Lysine-specific histone demethylase 1A 6
28987602 10.1016/j.ejmech.2017.09.038 Amine oxidase [flavin-containing] A 1
28987602 10.1016/j.ejmech.2017.09.038 Amine oxidase [flavin-containing] B 1
28987602 10.1016/j.ejmech.2017.09.038 Histone deacetylase 1 1
28987602 10.1016/j.ejmech.2017.09.038 Histone deacetylase 2 1
28987602 10.1016/j.ejmech.2017.09.038 Histone deacetylase 5 1
28987602 10.1016/j.ejmech.2017.09.038 MCF7 1
28987602 10.1016/j.ejmech.2017.09.038 SW-620 1
28987602 10.1016/j.ejmech.2017.09.038 PC-3 1
28987602 10.1016/j.ejmech.2017.09.038 A549 1
28987602 10.1016/j.ejmech.2017.09.038 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine