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Compound Detail

CHEMBL5172806

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CCCN(CCCCOCCOCCOCC(=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 CHEMBL5172806
Phase Preclinical
Structure Type MOL
InChI Key LNVXIMZTYRLPDR-UYNIEJFQSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

987.2
MW (Da)
5.66
ALogP
14
HBA
4
HBD
210.6
PSA (Ų)
0.06
QED
3
Ro5 Violations
26
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H65F3N8O9S
MW 987.16
Aromatic Rings 4
Heavy Atoms 69
NP-Likeness -1.07

Activity Summary

IC50 6 meas. best 7.48
EC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4
CHEMBL4630746
 EC50 8.52 8.52 3.0 1
Unchecked
CHEMBL612545
 IC50 7.48 7.48 33.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 7.05 7.05 90.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 6.89 6.89 130.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.85 6.85 140.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.66 6.66 220.0 1
Class 1 histone deacetylase
CHEMBL4523988
 IC50 5.37 5.37 4300.0 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 = 3.0 nM 8.52 Protac activity at VHL/HDAC4 in human Jurkat E6.1 cells assessed as induction of... 36098485
Unchecked IC50 = 33.0 nM 7.48 Inhibition of class 2a HDAC in human Jurkat E6.1 cells using Boc-Lys(TFA)-AMC as... 36098485
Histone deacetylase 4 IC50 = 90.0 nM 7.05 Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Histone deacetylase 9 IC50 = 130.0 nM 6.89 Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Histone deacetylase 5 IC50 = 140.0 nM 6.85 Inhibition of recombinant HDAC5 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Histone deacetylase 7 IC50 = 220.0 nM 6.66 Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(TFA)-AMC as subst... 36098485
Class 1 histone deacetylase IC50 = 4300.0 nM 5.37 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