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Compound Detail

CHEMBL3827814

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CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827814
Phase Preclinical
Structure Type MOL
InChI Key WZIGNCHAFITFNX-UHFFFAOYSA-N
13
Targets
21
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

490.5
MW (Da)
0.99
ALogP
12
HBA
3
HBD
160.4
PSA (Ų)
0.20
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 C23H26N10O3
MW 490.53
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.57

Activity Summary

IC50 19 meas. best 9.82
EC50 2 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 9.82 9.82 0.1 1
Histone deacetylase 1
CHEMBL325
 IC50 9.19 9.19 0.7 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.13 8.9938 0.7 8
Raji
CHEMBL614628
 IC50 9.11 9.11 0.8 1
Ramos
CHEMBL614629
 IC50 9.11 9.11 0.8 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 8.55 8.55 2.8 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.54 8.54 2.9 1
Histone deacetylase
CHEMBL2093865
 IC50 8.49 8.49 3.2 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 8.47 8.47 3.4 1
Histone deacetylase 6
CHEMBL1865
 IC50 8.19 8.19 6.4 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.62 7.62 24.0 1
Histone deacetylase 1/2/3
CHEMBL3430897
 EC50 6.95 6.95 113.0 1
Histone deacetylase 6
CHEMBL1865
 EC50 6.68 6.68 211.1 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.12 6.12 750.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 4.83 % Rattus norvegicus
F 4.62 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 0.15 nM 9.82 Cytotoxicity against human MV4-11 cells assessed as growth inhibition after 24 h... 27186676
Histone deacetylase 1 IC50 = 0.65 nM 9.19 Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 exp... 27186676
NON-PROTEIN TARGET IC50 = 0.74 nM 9.13 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 24 h... 27186676
NON-PROTEIN TARGET IC50 = 0.78 nM 9.11 Cytotoxicity against human U266 cells assessed as growth inhibition after 24 hrs... 27186676
NON-PROTEIN TARGET IC50 = 0.78 nM 9.11 Cytotoxicity against human RPMI8226 cells assessed as growth inhibition after 24... 27186676
NON-PROTEIN TARGET IC50 = 0.78 nM 9.11 Cytotoxicity against human MM1S cells assessed as growth inhibition after 24 hrs... 27186676
NON-PROTEIN TARGET IC50 = 0.78 nM 9.11 Cytotoxicity against human OCI-LY1 cells assessed as growth inhibition after 24 ... 27186676
NON-PROTEIN TARGET IC50 = 0.78 nM 9.11 Cytotoxicity against human HBL1 cells assessed as growth inhibition after 24 hrs... 27186676
Ramos IC50 = 0.78 nM 9.11 Cytotoxicity against human Ramos cells assessed as growth inhibition after 24 hr... 27186676
Raji IC50 = 0.78 nM 9.11 Cytotoxicity against human Raji cells assessed as growth inhibition after 24 hrs... 27186676
NON-PROTEIN TARGET IC50 = 0.78 nM 9.11 Cytotoxicity against human SUDHL4 cells assessed as growth inhibition after 24 h... 27186676
Polyamine deacetylase HDAC10 IC50 = 2.8 nM 8.55 Inhibition of human recombinant HDAC10 expressed in baculovirus infected insect ... 27186676
Histone deacetylase 2 IC50 = 2.9 nM 8.54 Inhibition of full length human recombinant HDAC2 expressed in baculovirus infec... 27186676
Histone deacetylase IC50 = 3.2 nM 8.49 Inhibition of HDAC in human HeLa cell nuclear extract using Ac-Leu-Gly-Lys (Ac)-... 27186676
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 3.4 nM 8.47 Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (3... 27186676
Histone deacetylase 6 IC50 = 6.4 nM 8.19 Inhibition of full length human recombinant HDAC6 expressed in baculovirus infec... 27186676
NON-PROTEIN TARGET IC50 = 6.98 nM 8.16 Cytotoxicity against human A2780S cells assessed as growth inhibition after 24 h... 27186676
Histone deacetylase 8 IC50 = 24.0 nM 7.62 Inhibition of full length C-terminal His-tagged human recombinant HDAC8 expresse... 27186676
Histone deacetylase 1/2/3 EC50 = 112.96 nM 6.95 Inhibition of HDAC1/2/3 in human A2780S cells assessed as histone H3 acetylation... 27186676
Histone deacetylase 6 EC50 = 211.05 nM 6.68 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 NON-PROTEIN TARGET 16
27186676 10.1021/acs.jmedchem.6b00579 Mus musculus 13
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 6 4
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 1/2/3 3
27186676 10.1021/acs.jmedchem.6b00579 Unchecked 2
27186676 10.1021/acs.jmedchem.6b00579 Ramos 2
27186676 10.1021/acs.jmedchem.6b00579 MV4-11 2
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 8 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 4 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 5 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 7 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 9 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 2 1
27186676 10.1021/acs.jmedchem.6b00579 Polyamine deacetylase HDAC10 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 11 1
27186676 10.1021/acs.jmedchem.6b00579 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
27186676 10.1021/acs.jmedchem.6b00579 Rattus norvegicus 1
27186676 10.1021/acs.jmedchem.6b00579 PI3-kinase p110-delta/p85-alpha 1
27186676 10.1021/acs.jmedchem.6b00579 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine