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Compound Detail

CHEMBL5570460

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CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5570460
Phase Preclinical
Structure Type MOL
InChI Key YGALVRQYIBVKNK-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
4.35
ALogP
4
HBA
5
HBD
119.6
PSA (Ų)
0.21
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38N4O4
MW 470.61
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness -0.80

Activity Summary

IC50 8 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL4140
 IC50 9.35 9.35 0.5 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.4 8.4 4.0 1
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 8.21 8.21 6.2 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.77 7.77 17.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.55 6.55 279.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.41 6.41 390.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.12 6.12 766.0 1
THP-1
CHEMBL614245
 IC50 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 0.45 nM 9.35 Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10... 38236416
Histone deacetylase 3 IC50 = 4.0 nM 8.4 Inhibition of recombinant human HDAC3 using Boc-Lys(Ac)-AMC as substrate preincu... 38236416
Bifunctional epoxide hydrolase 2 IC50 = 6.2 nM 8.21 Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10... 38236416
Histone deacetylase 6 IC50 = 17.0 nM 7.77 Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincu... 38236416
Histone deacetylase 1 IC50 = 279.0 nM 6.55 Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincu... 38236416
Histone deacetylase 2 IC50 = 390.0 nM 6.41 Inhibition of recombinant human HDAC2 using Boc-Lys(Ac)-AMC as substrate preincu... 38236416
Histone deacetylase 11 IC50 = 766.0 nM 6.12 Inhibition of recombinant human HDAC11 using Boc-Lys(Ac)-AMC as substrate preinc... 38236416
THP-1 IC50 = 12300.0 nM 4.91 Inhibition of cell growth of human THP-1 cells 38236416

Literature References

PubMed DOI Target Context # Activities
38236416 10.1021/acs.jmedchem.3c02006 Histone deacetylase 6 3
38236416 10.1021/acs.jmedchem.3c02006 Bifunctional epoxide hydrolase 2 2
38236416 10.1021/acs.jmedchem.3c02006 Histone deacetylase 2 2
38236416 10.1021/acs.jmedchem.3c02006 Histone deacetylase 3 1
38236416 10.1021/acs.jmedchem.3c02006 Histone deacetylase 1 1
38236416 10.1021/acs.jmedchem.3c02006 Histone deacetylase 8 1
38236416 10.1021/acs.jmedchem.3c02006 Histone deacetylase 11 1
38236416 10.1021/acs.jmedchem.3c02006 Unchecked 1
38236416 10.1021/acs.jmedchem.3c02006 THP-1 1

Data from ChEMBL 36 via Core Engine