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Compound Detail

CHEMBL3827894

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CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827894
Phase Preclinical
Structure Type MOL
InChI Key GWNBFGJNUNUOOI-UHFFFAOYSA-N
17
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
-0.22
ALogP
14
HBA
3
HBD
186.2
PSA (Ų)
0.24
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 C21H24N12O3
MW 492.50
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.53

Activity Summary

IC50 17 meas. best 8.98
EC50 2 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.98 8.98 1.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 8.88 8.88 1.3 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.58 8.58 2.6 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 8.55 8.55 2.8 1
Histone deacetylase
CHEMBL2093865
 IC50 8.48 8.48 3.3 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 8.48 8.48 3.3 1
MV4-11
CHEMBL613835
 IC50 8.12 8.12 7.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.09 8.09 8.1 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.82 7.82 15.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.66 7.66 22.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.66 7.66 22.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.47 7.47 34.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.93 6.8 117.6 2
Histone deacetylase 1/2/3
CHEMBL3430897
 EC50 6.91 6.91 123.2 1
Histone deacetylase 6
CHEMBL1865
 EC50 6.84 6.84 143.7 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.32 6.32 484.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.19 6.19 650.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 6.18 6.18 653.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 1.04 nM 8.98 Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 exp... 27186676
PI3-kinase p110-alpha/p85-alpha IC50 = 1.33 nM 8.88 Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expr... 27186676
Histone deacetylase 2 IC50 = 2.62 nM 8.58 Inhibition of full length human recombinant HDAC2 expressed in baculovirus infec... 27186676
Polyamine deacetylase HDAC10 IC50 = 2.83 nM 8.55 Inhibition of human recombinant HDAC10 expressed in baculovirus infected insect ... 27186676
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 3.29 nM 8.48 Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (3... 27186676
Histone deacetylase IC50 = 3.3 nM 8.48 Inhibition of HDAC in human HeLa cell nuclear extract using Ac-Leu-Gly-Lys (Ac)-... 27186676
MV4-11 IC50 = 7.65 nM 8.12 Cytotoxicity against human MV4-11 cells assessed as growth inhibition after 24 h... 27186676
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 8.1 nM 8.09 Inhibition of His-tagged full length recombinant human p110gamma expressed in ba... 27186676
PI3-kinase p110-delta/p85-alpha IC50 = 15.0 nM 7.82 Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/unt... 27186676
Histone deacetylase 8 IC50 = 22.0 nM 7.66 Inhibition of full length C-terminal His-tagged human recombinant HDAC8 expresse... 27186676
Histone deacetylase 6 IC50 = 22.0 nM 7.66 Inhibition of full length human recombinant HDAC6 expressed in baculovirus infec... 27186676
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 34.0 nM 7.47 Inhibition of recombinant human p110beta expressed in baculovirus infected insec... 27186676
NON-PROTEIN TARGET IC50 = 117.6 nM 6.93 Cytotoxicity against human A2780S cells assessed as growth inhibition after 24 h... 27186676
Histone deacetylase 1/2/3 EC50 = 123.2 nM 6.91 Inhibition of HDAC1/2/3 in human A2780S cells assessed as histone H3 acetylation... 27186676
Histone deacetylase 6 EC50 = 143.7 nM 6.84 Inhibition of HDAC6 in human A2780S cells assessed as tubulin acetylation incuba... 27186676
NON-PROTEIN TARGET IC50 = 214.2 nM 6.67 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 24 h... 27186676
Histone deacetylase 5 IC50 = 484.0 nM 6.32 Inhibition of human recombinant HDAC5 expressed in baculovirus infected insect S... 27186676
Histone deacetylase 7 IC50 = 650.0 nM 6.19 Inhibition of N-terminal GST-tagged human recombinant HDAC7 (518 to end residues... 27186676
Histone deacetylase 4 IC50 = 653.0 nM 6.18 Inhibition of N-terminal GST/C-terminal His-tagged human recombinant HDAC4 (627 ... 27186676

Literature References

PubMed DOI Target Context # Activities
27186676 10.1021/acs.jmedchem.6b00579 Proto-oncogene tyrosine-protein kinase Src 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 Unchecked 2
27186676 10.1021/acs.jmedchem.6b00579 Mus musculus 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
27186676 10.1021/acs.jmedchem.6b00579 No relevant target 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

Data from ChEMBL 36 via Core Engine