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Compound Detail

CHEMBL4552057

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Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552057
Phase Preclinical
Structure Type MOL
InChI Key ABJDGWXKAMVWGP-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
2.37
ALogP
9
HBA
3
HBD
131.4
PSA (Ų)
0.20
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N7O3
MW 439.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.65

Activity Summary

IC50 11 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.68 9.68 0.2 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 8.85 8.85 1.4 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.8 8.8 1.6 1
Histone deacetylase 6
CHEMBL1865
 IC50 8.61 8.61 2.4 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.38 8.38 4.2 1
HCT-116
CHEMBL394
 IC50 8.15 8.15 7.1 1
Raji
CHEMBL614628
 IC50 8.15 8.15 7.1 1
MM1.S
CHEMBL4296471
 IC50 7.72 7.72 18.9 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.45 7.45 35.7 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.4 7.4 40.0 1
MCF7
CHEMBL387
 IC50 7.2 7.2 63.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.21 nM 9.68 Inhibition of recombinant full length HDAC1 (unknown origin) using Ac-peptide-AM... 30629434
Polyamine deacetylase HDAC10 IC50 = 1.43 nM 8.85 Inhibition of recombinant full length N-terminal FLAG-tagged human HDAC10 expres... 30629434
Histone deacetylase 2 IC50 = 1.6 nM 8.8 Inhibition of recombinant full length human HDAC2 expressed in baculovirus expre... 30629434
Histone deacetylase 6 IC50 = 2.43 nM 8.61 Inhibition of recombinant full length HDAC6 (unknown origin) using Ac-peptide-AM... 30629434
Histone deacetylase 3 IC50 = 4.21 nM 8.38 Inhibition of recombinant full length HDAC3 (unknown origin) using Ac-peptide-AM... 30629434
HCT-116 IC50 = 7.1 nM 8.15 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30629434
Raji IC50 = 7.1 nM 8.15 Antiproliferative activity against human Raji cells after 72 hrs by MTT assay 30629434
MM1.S IC50 = 18.9 nM 7.72 Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay 30629434
Histone deacetylase 8 IC50 = 35.67 nM 7.45 Inhibition of recombinant full length C-terminal His-tagged human HDAC8 expresse... 30629434
Serine/threonine-protein kinase mTOR IC50 = 40.0 nM 7.4 Inhibition of recombinant N-terminal FLAG-tagged human mTOR (1362 to end residue... 30629434
MCF7 IC50 = 63.7 nM 7.2 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30629434

Literature References

PubMed DOI Target Context # Activities
30629434 10.1021/acs.jmedchem.8b01825 Serine/threonine-protein kinase mTOR 2
30629434 10.1021/acs.jmedchem.8b01825 MCF7 1
30629434 10.1021/acs.jmedchem.8b01825 MM1.S 1
30629434 10.1021/acs.jmedchem.8b01825 PI3-kinase p110-alpha/p85-alpha 1
30629434 10.1021/acs.jmedchem.8b01825 HCT-116 1
30629434 10.1021/acs.jmedchem.8b01825 Raji 1
30629434 10.1021/acs.jmedchem.8b01825 Histone deacetylase 1 1
30629434 10.1021/acs.jmedchem.8b01825 Histone deacetylase 2 1
30629434 10.1021/acs.jmedchem.8b01825 Histone deacetylase 3 1
30629434 10.1021/acs.jmedchem.8b01825 Histone deacetylase 8 1
30629434 10.1021/acs.jmedchem.8b01825 Histone deacetylase 6 1
30629434 10.1021/acs.jmedchem.8b01825 Polyamine deacetylase HDAC10 1

Data from ChEMBL 36 via Core Engine