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Compound Detail

CHEMBL3828518

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COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828518
Phase Preclinical
Structure Type MOL
InChI Key XNNZURYUKHKSRF-UHFFFAOYSA-N
10
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

505.5
MW (Da)
1.42
ALogP
12
HBA
2
HBD
143.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N9O4
MW 505.54
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.56

Activity Summary

IC50 10 meas. best 9.35
EC50 2 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.35 9.35 0.5 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 8.59 8.59 2.5 1
Histone deacetylase
CHEMBL2093865
 IC50 8.47 8.47 3.4 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.41 8.41 3.9 1
MV4-11
CHEMBL613835
 IC50 8.32 8.32 4.8 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 8.16 8.16 6.8 1
Histone deacetylase 6
CHEMBL1865
 IC50 8.11 8.11 7.8 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.83 7.665 14.8 2
Histone deacetylase 8
CHEMBL3192
 IC50 7.03 7.03 92.9 1
Histone deacetylase 1/2/3
CHEMBL3430897
 EC50 7.01 7.01 98.6 1
Histone deacetylase 6
CHEMBL1865
 EC50 6.61 6.61 248.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.45 nM 9.35 Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 exp... 27186676
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 2.55 nM 8.59 Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (3... 27186676
Histone deacetylase IC50 = 3.4 nM 8.47 Inhibition of HDAC in human HeLa cell nuclear extract using Ac-Leu-Gly-Lys (Ac)-... 27186676
Histone deacetylase 2 IC50 = 3.9 nM 8.41 Inhibition of full length human recombinant HDAC2 expressed in baculovirus infec... 27186676
MV4-11 IC50 = 4.8 nM 8.32 Cytotoxicity against human MV4-11 cells assessed as growth inhibition after 24 h... 27186676
Polyamine deacetylase HDAC10 IC50 = 6.85 nM 8.16 Inhibition of human recombinant HDAC10 expressed in baculovirus infected insect ... 27186676
Histone deacetylase 6 IC50 = 7.78 nM 8.11 Inhibition of full length human recombinant HDAC6 expressed in baculovirus infec... 27186676
NON-PROTEIN TARGET IC50 = 14.84 nM 7.83 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 24 h... 27186676
NON-PROTEIN TARGET IC50 = 31.81 nM 7.5 Cytotoxicity against human A2780S cells assessed as growth inhibition after 24 h... 27186676
Histone deacetylase 8 IC50 = 92.92 nM 7.03 Inhibition of full length C-terminal His-tagged human recombinant HDAC8 expresse... 27186676
Histone deacetylase 1/2/3 EC50 = 98.58 nM 7.01 Inhibition of HDAC1/2/3 in human A2780S cells assessed as histone H3 acetylation... 27186676
Histone deacetylase 6 EC50 = 248.35 nM 6.61 Inhibition of HDAC6 in human A2780S cells assessed as tubulin acetylation incuba... 27186676

Literature References

PubMed DOI Target Context # Activities
27186676 10.1021/acs.jmedchem.6b00579 Mus musculus 2
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 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 PI3-kinase p110-alpha/p85-alpha 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 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine