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Compound Detail

CHEMBL5181194

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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(F)(F)c2cnc(-c3ccc(C(C(=O)NO)c4ccccc4F)cc3)nc2)C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181194
Phase Preclinical
Structure Type MOL
InChI Key HCYVFIZSHJPMGM-BZWIJWRHSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

1050.2
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H62F3N7O11S
MW 1050.17

Activity Summary

IC50 5 meas. best 6.92
EC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4
CHEMBL4630746
 EC50 7.96 7.695 11.0 2
Unchecked
CHEMBL612545
 IC50 6.92 6.92 120.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.6 6.6 250.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.58 6.58 260.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 6.38 6.38 420.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 EC50 = 11.0 nM 7.96 Protac activity at VHL/HDAC4 in human Jurkat E6.1 cells assessed as induction of... 36098485
von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 EC50 = 37.0 nM 7.43 Protac activity at VHL/HDAC4 in human Jurkat E6.1 cells assessed as induction of... 36098485
Unchecked IC50 = 120.0 nM 6.92 Inhibition of class 2a HDAC in human Jurkat E6.1 cells using Boc-Lys(TFA)-AMC as... 36098485
Histone deacetylase 7 IC50 = 250.0 nM 6.6 Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Histone deacetylase 5 IC50 = 260.0 nM 6.58 Inhibition of recombinant HDAC5 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Histone deacetylase 9 IC50 = 420.0 nM 6.38 Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Histone deacetylase 4 IC50 = 1100.0 nM 5.96 Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485

Literature References

PubMed DOI Target Context # Activities
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 6
36098485 10.1021/acs.jmedchem.2c01149 Unchecked 4
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 Class 1 histone deacetylase 1
36098485 10.1021/acs.jmedchem.2c01149 No relevant target 1
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/Histone deacetylase 1 1
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/Histone deacetylase 3 1
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/Histone deacetylase 5 1
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/Histone deacetylase 7 1
36098485 10.1021/acs.jmedchem.2c01149 von Hippel-Lindau disease tumor suppressor/HDAC9 1

Data from ChEMBL 36 via Core Engine