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Compound Detail

CHEMBL5416448

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O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416448
Phase Preclinical
Structure Type MOL
InChI Key YWUJXZMRSZVDMK-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.53
ALogP
5
HBA
3
HBD
104.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O4
MW 331.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.69

Activity Summary

IC50 9 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.59 8.59 2.6 1
Histone deacetylase 1
CHEMBL325
 IC50 7.44 7.44 36.4 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.4 7.4 39.4 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.27 7.27 53.2 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.55 6.55 281.3 1
HepG2
CHEMBL395
 IC50 6.55 6.55 280.0 1
A549
CHEMBL392
 IC50 6.38 6.38 420.0 1
HL-60
CHEMBL383
 IC50 6.11 6.11 770.0 1
MDA-MB-238
CHEMBL613513
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 2.56 nM 8.59 Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated wit... 36215854
Histone deacetylase 1 IC50 = 36.42 nM 7.44 Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated wit... 36215854
Histone deacetylase 3 IC50 = 39.43 nM 7.4 Inhibition of human HDAC3 using Boc-Lys (acetyl)-AMC as substrate pretreated wit... 36215854
Histone deacetylase 2 IC50 = 53.21 nM 7.27 Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate pretreated wit... 36215854
HepG2 IC50 = 280.0 nM 6.55 Anticancer activity against human HepG2 cells assessed as cell growth inhibition... 36215854
Histone deacetylase 8 IC50 = 281.32 nM 6.55 Inhibition of human HDAC8 using Boc-Lys (trifluoroacety1)-AMC as substrate pretr... 36215854
A549 IC50 = 420.0 nM 6.38 Anticancer activity against human A549 cells assessed as cell growth inhibition ... 36215854
HL-60 IC50 = 770.0 nM 6.11 Anticancer activity against human HL-60 cells assessed as cell growth inhibition... 36215854
MDA-MB-238 IC50 = 900.0 nM 6.05 Anticancer activity against human MDA-MB-238 cells assessed as cell growth inhib... 36215854

Literature References

PubMed DOI Target Context # Activities
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 1 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 6 1
36215854 10.1016/j.ejmech.2022.114705 A549 1
36215854 10.1016/j.ejmech.2022.114705 HepG2 1
36215854 10.1016/j.ejmech.2022.114705 MDA-MB-238 1
36215854 10.1016/j.ejmech.2022.114705 HL-60 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 2 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 3 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 4 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 5 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 7 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 8 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 9 1

Data from ChEMBL 36 via Core Engine