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Compound Detail

CHEMBL4060602

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O=C(CCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060602
Phase Preclinical
Structure Type MOL
InChI Key RNGSAWKSEBQCHM-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
1.89
ALogP
6
HBA
3
HBD
108.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N6O2
MW 314.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.13

Activity Summary

IC50 7 meas. best 8.54
Kd 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.54 8.54 2.9 1
Histone deacetylase 1
CHEMBL325
 IC50 6.86 6.86 138.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.7 6.7 200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.24 5.24 5780.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 Kd 5.22 5.22 6000.0 1
MCF7
CHEMBL387
 IC50 5.09 5.09 8160.0 1
HCT-116
CHEMBL394
 IC50 5.05 5.05 8990.0 1
PC-3
CHEMBL390
 IC50 4.73 4.73 18800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 2.9 nM 8.54 Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed i... 28953386
Histone deacetylase 1 IC50 = 138.0 nM 6.86 Inhibition of C-terminal FLAG His tagged full length human recombinant HDAC1 (1 ... 28953386
Tyrosine-protein kinase JAK2 IC50 = 200.0 nM 6.7 Inhibition of human JAK2 using poly[Glu:Tyr] as substrate in presence of [gamma-... 28953386
MDA-MB-231 IC50 = 5780.0 nM 5.24 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 28953386
Tyrosine-protein kinase JAK2 Kd = 6000.0 nM 5.22 Binding affinity to N-terminal His tagged human recombinant JAK2 (1014 to 1132 r... 28953386
MCF7 IC50 = 8160.0 nM 5.09 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 28953386
HCT-116 IC50 = 8990.0 nM 5.05 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28953386
PC-3 IC50 = 18800.0 nM 4.73 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 28953386

Literature References

PubMed DOI Target Context # Activities
28953386 10.1021/acs.jmedchem.7b00678 Tyrosine-protein kinase JAK2 3
28953386 10.1021/acs.jmedchem.7b00678 Histone deacetylase 6 2
28953386 10.1021/acs.jmedchem.7b00678 Histone deacetylase 1 2
28953386 10.1021/acs.jmedchem.7b00678 MDA-MB-231 1
28953386 10.1021/acs.jmedchem.7b00678 MCF7 1
28953386 10.1021/acs.jmedchem.7b00678 HCT-116 1
28953386 10.1021/acs.jmedchem.7b00678 PC-3 1

Data from ChEMBL 36 via Core Engine