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Compound Detail

CHEMBL3827517

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CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827517
Phase Preclinical
Structure Type MOL
InChI Key ZGYDQVJYONGOFO-UHFFFAOYSA-N
12
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
0.81
ALogP
12
HBA
2
HBD
147.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N10O3
MW 476.50
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.71

Activity Summary

IC50 12 meas. best 9.72
EC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 9.72 9.72 0.2 1
Histone deacetylase 1
CHEMBL325
 IC50 9.26 9.26 0.6 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 9.07 9.07 0.9 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.7 7.87 2.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 8.57 8.57 2.7 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 8.57 8.57 2.7 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.55 8.55 2.8 1
Histone deacetylase
CHEMBL2093865
 IC50 8.2 8.2 6.3 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.96 7.96 11.0 1
Histone deacetylase 1/2/3
CHEMBL3430897
 EC50 6.85 6.85 142.0 1
Histone deacetylase 6
CHEMBL1865
 EC50 6.73 6.73 187.9 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.08 6.08 835.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.05 6.05 895.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 0.19 nM 9.72 Cytotoxicity against human MV4-11 cells assessed as growth inhibition after 24 h... 27186676
Histone deacetylase 1 IC50 = 0.55 nM 9.26 Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 exp... 27186676
Polyamine deacetylase HDAC10 IC50 = 0.86 nM 9.07 Inhibition of human recombinant HDAC10 expressed in baculovirus infected insect ... 27186676
NON-PROTEIN TARGET IC50 = 1.99 nM 8.7 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 24 h... 27186676
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 2.7 nM 8.57 Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (3... 27186676
Histone deacetylase 6 IC50 = 2.7 nM 8.57 Inhibition of full length human recombinant HDAC6 expressed in baculovirus infec... 27186676
Histone deacetylase 2 IC50 = 2.8 nM 8.55 Inhibition of full length human recombinant HDAC2 expressed in baculovirus infec... 27186676
Histone deacetylase IC50 = 6.3 nM 8.2 Inhibition of HDAC in human HeLa cell nuclear extract using Ac-Leu-Gly-Lys (Ac)-... 27186676
Histone deacetylase 8 IC50 = 11.0 nM 7.96 Inhibition of full length C-terminal His-tagged human recombinant HDAC8 expresse... 27186676
NON-PROTEIN TARGET IC50 = 90.63 nM 7.04 Cytotoxicity against human A2780S cells assessed as growth inhibition after 24 h... 27186676
Histone deacetylase 1/2/3 EC50 = 142.01 nM 6.85 Inhibition of HDAC1/2/3 in human A2780S cells assessed as histone H3 acetylation... 27186676
Histone deacetylase 6 EC50 = 187.9 nM 6.73 Inhibition of HDAC6 in human A2780S cells assessed as tubulin acetylation incuba... 27186676
Histone deacetylase 11 IC50 = 835.0 nM 6.08 Inhibition of full length human recombinant HDAC11 expressed in baculovirus infe... 27186676
Histone deacetylase 7 IC50 = 895.0 nM 6.05 Inhibition of N-terminal GST-tagged human recombinant HDAC7 (518 to end residues... 27186676

Literature References

PubMed DOI Target Context # Activities
27186676 10.1021/acs.jmedchem.6b00579 MV4-11 2
27186676 10.1021/acs.jmedchem.6b00579 NON-PROTEIN TARGET 2
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 6 2
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 9 1
27186676 10.1021/acs.jmedchem.6b00579 Mus musculus 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 1/2/3 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 1
27186676 10.1021/acs.jmedchem.6b00579 PI3-kinase p110-delta/p85-alpha 1
27186676 10.1021/acs.jmedchem.6b00579 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27186676 10.1021/acs.jmedchem.6b00579 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 11 1
27186676 10.1021/acs.jmedchem.6b00579 Polyamine deacetylase HDAC10 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 1 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 7 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 5 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 4 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 8 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 2 1
27186676 10.1021/acs.jmedchem.6b00579 PI3-kinase p110-alpha/p85-alpha 1

Data from ChEMBL 36 via Core Engine