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Compound Detail

CHEMBL4286867

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O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286867
Phase Preclinical
Structure Type MOL
InChI Key JBRXAABLLKSMEZ-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
4.51
ALogP
8
HBA
4
HBD
128.7
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N6O4
MW 518.62
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.23

Activity Summary

IC50 10 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.92 8.92 1.2 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.51 8.51 3.1 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.28 7.28 52.1 1
Histone deacetylase 1
CHEMBL325
 IC50 7.25 7.25 56.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.1 7.1 80.1 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.1 7.1 79.4 1
PC-3
CHEMBL390
 IC50 6.19 6.19 640.0 1
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1
MDA-MB-231
CHEMBL400
 IC50 6.0 6.0 990.0 1
HCT-116
CHEMBL394
 IC50 5.98 5.98 1050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 1.2 nM 8.92 Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... 30243158
Tyrosine-protein kinase JAK2 IC50 = 3.1 nM 8.51 Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for ... 30243158
Tyrosine-protein kinase JAK1 IC50 = 52.1 nM 7.28 Inhibition of human JAK1 using poly(Glu:Tyr)(4:1) as substrate preincubated for ... 30243158
Histone deacetylase 1 IC50 = 56.0 nM 7.25 Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... 30243158
Tyrosine-protein kinase JAK3 IC50 = 80.1 nM 7.1 Inhibition of human JAK3 using poly(Glu:Tyr)(4:1) as substrate preincubated for ... 30243158
Non-receptor tyrosine-protein kinase TYK2 IC50 = 79.4 nM 7.1 Inhibition of human TYK2 using KKSRGDYMTMQIG as substrate preincubated for 20 mi... 30243158
PC-3 IC50 = 640.0 nM 6.19 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30243158
MCF7 IC50 = 700.0 nM 6.16 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30243158
MDA-MB-231 IC50 = 990.0 nM 6.0 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 30243158
HCT-116 IC50 = 1050.0 nM 5.98 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30243158

Literature References

PubMed DOI Target Context # Activities
30243158 10.1016/j.ejmech.2018.09.024 Unchecked 12
30243158 10.1016/j.ejmech.2018.09.024 HCT-116 5
30243158 10.1016/j.ejmech.2018.09.024 MDA-MB-231 5
30243158 10.1016/j.ejmech.2018.09.024 MCF7 5
30243158 10.1016/j.ejmech.2018.09.024 PC-3 5
30243158 10.1016/j.ejmech.2018.09.024 Tyrosine-protein kinase JAK2 1
30243158 10.1016/j.ejmech.2018.09.024 Histone deacetylase 1 1
30243158 10.1016/j.ejmech.2018.09.024 Histone deacetylase 6 1
30243158 10.1016/j.ejmech.2018.09.024 Tyrosine-protein kinase JAK3 1
30243158 10.1016/j.ejmech.2018.09.024 Non-receptor tyrosine-protein kinase TYK2 1
30243158 10.1016/j.ejmech.2018.09.024 Tyrosine-protein kinase JAK1 1
30243158 10.1016/j.ejmech.2018.09.024 TAMH 1

Data from ChEMBL 36 via Core Engine