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Compound Detail

CHEMBL5199458

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CCCN(CCCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199458
Phase Preclinical
Structure Type MOL
InChI Key QONCFSQPRCINOK-WIIHZIRBSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

1031.2
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H69F3N8O10S
MW 1031.21

Activity Summary

IC50 6 meas. best 8.7
EC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1
von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4
CHEMBL4630746
 EC50 8.4 8.4 4.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 7.0 7.0 100.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 6.66 6.66 220.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.64 6.64 230.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.6 6.6 250.0 1
Class 1 histone deacetylase
CHEMBL4523988
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.0 nM 8.7 Inhibition of class 2a HDAC in human Jurkat E6.1 cells using Boc-Lys(TFA)-AMC as... 36098485
von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 EC50 = 4.0 nM 8.4 Protac activity at VHL/HDAC4 in human Jurkat E6.1 cells assessed as induction of... 36098485
Histone deacetylase 4 IC50 = 100.0 nM 7.0 Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Histone deacetylase 9 IC50 = 220.0 nM 6.66 Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Histone deacetylase 7 IC50 = 230.0 nM 6.64 Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Histone deacetylase 5 IC50 = 250.0 nM 6.6 Inhibition of recombinant HDAC5 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Class 1 histone deacetylase IC50 = 2800.0 nM 5.55 Inhibition of class 1 HDAC in human Jurkat E6.1 cells using Boc-Lys(Ac)-AMC as s... 36098485

Literature References

PubMed DOI Target Context # Activities
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 2
36098485 10.1021/acs.jmedchem.2c01149 Histone deacetylase 4 1
36098485 10.1021/acs.jmedchem.2c01149 Histone deacetylase 5 1
36098485 10.1021/acs.jmedchem.2c01149 Histone deacetylase 7 1
36098485 10.1021/acs.jmedchem.2c01149 Histone deacetylase 9 1
36098485 10.1021/acs.jmedchem.2c01149 Unchecked 1
36098485 10.1021/acs.jmedchem.2c01149 Class 1 histone deacetylase 1
36098485 10.1021/acs.jmedchem.2c01149 No relevant target 1

Data from ChEMBL 36 via Core Engine