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Compound Detail

CHEMBL5614363

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CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5614363
Phase Preclinical
Structure Type MOL
InChI Key KJMLCCAFCJEZFN-FOCLMDBBSA-N
7
Targets
19
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
5.37
ALogP
3
HBA
3
HBD
60.2
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N4O
MW 446.64
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.97

Activity Summary

IC50 19 meas. best 8.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 8.84 8.1671 1.4 7
Histone deacetylase 1
CHEMBL325
 IC50 6.82 6.5114 151.3 7
MV4-11
CHEMBL613835
 IC50 6.5 6.5 315.0 1
K562
CHEMBL385
 IC50 6.42 6.42 383.0 1
JeKo-1
CHEMBL4296445
 IC50 6.32 6.32 484.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.79 5.79 1629.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.25 5.25 5567.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 1.449 nM 8.84 Time dependent inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC ... 39047608
Histone deacetylase 3 IC50 = 2.694 nM 8.57 Time dependent inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC ... 39047608
Histone deacetylase 3 IC50 = 4.045 nM 8.39 Time dependent inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC ... 39047608
Histone deacetylase 3 IC50 = 4.2 nM 8.38 Inhibition of human recombinant HDAC3 using Boc-Lys (acetyl)-AMC as flurogenic s... 39047608
Histone deacetylase 3 IC50 = 9.345 nM 8.03 Time dependent inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC ... 39047608
Histone deacetylase 3 IC50 = 19.06 nM 7.72 Time dependent inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC ... 39047608
Histone deacetylase 3 IC50 = 57.18 nM 7.24 Time dependent inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC ... 39047608
Histone deacetylase 1 IC50 = 151.3 nM 6.82 Time dependent inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC ... 39047608
Histone deacetylase 1 IC50 = 201.9 nM 6.7 Time dependent inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC ... 39047608
Histone deacetylase 1 IC50 = 252.4 nM 6.6 Time dependent inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC ... 39047608
Histone deacetylase 1 IC50 = 285.8 nM 6.54 Time dependent inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC ... 39047608
Histone deacetylase 1 IC50 = 298.2 nM 6.53 Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic s... 39047608
MV4-11 IC50 = 315.0 nM 6.5 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 39047608
K562 IC50 = 383.0 nM 6.42 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 39047608
Histone deacetylase 1 IC50 = 463.7 nM 6.33 Time dependent inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC ... 39047608
JeKo-1 IC50 = 484.0 nM 6.32 Antiproliferative activity against human JeKo-1 cells assessed as inhibition of ... 39047608
Histone deacetylase 1 IC50 = 878.9 nM 6.06 Time dependent inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC ... 39047608
Histone deacetylase 2 IC50 = 1629.0 nM 5.79 Inhibition of human recombinant HDAC2 using Boc-Lys (acetyl)-AMC as flurogenic s... 39047608
Histone deacetylase 11 IC50 = 5567.0 nM 5.25 Inhibition of human recombinant HDAC11 preincubated for 1 hr followed by substra... 39047608

Literature References

PubMed DOI Target Context # Activities
39047608 10.1016/j.ejmech.2024.116663 MV4-11 68
39047608 10.1016/j.ejmech.2024.116663 Histone deacetylase 1 8
39047608 10.1016/j.ejmech.2024.116663 Histone deacetylase 3 8
39047608 10.1016/j.ejmech.2024.116663 Unchecked 5
39047608 10.1016/j.ejmech.2024.116663 JeKo-1 4
39047608 10.1016/j.ejmech.2024.116663 Histone deacetylase 6 3
39047608 10.1016/j.ejmech.2024.116663 ADMET 3
39047608 10.1016/j.ejmech.2024.116663 Histone deacetylase 8 1
39047608 10.1016/j.ejmech.2024.116663 Histone deacetylase 2 1
39047608 10.1016/j.ejmech.2024.116663 Histone deacetylase 4 1
39047608 10.1016/j.ejmech.2024.116663 Histone deacetylase 5 1
39047608 10.1016/j.ejmech.2024.116663 Histone deacetylase 7 1
39047608 10.1016/j.ejmech.2024.116663 Histone deacetylase 9 1
39047608 10.1016/j.ejmech.2024.116663 Histone deacetylase 11 1
39047608 10.1016/j.ejmech.2024.116663 K562 1

Data from ChEMBL 36 via Core Engine