Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5567303

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567303
Phase Preclinical
Structure Type MOL
InChI Key LICDGBVIDDVNJZ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
18
PK Parameters
11
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
4.74
ALogP
4
HBA
5
HBD
119.6
PSA (Ų)
0.19
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H40N4O4
MW 484.64
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -0.77

Activity Summary

IC50 8 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL4140
 IC50 9.14 9.14 0.7 1
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 8.7 8.7 2.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 8.3 8.3 5.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.31 7.31 49.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.56 6.56 273.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.5 6.5 314.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.1 6.1 800.0 1
THP-1
CHEMBL614245
 IC50 5.5 5.5 3200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 36.76 uM.hr Rattus norvegicus
AUC 38.1 uM.hr Rattus norvegicus
AUC 19.89 uM.hr Rattus norvegicus
AUC 22.85 uM.hr Rattus norvegicus
CL 3.5 mL.min-1.kg-1 Rattus norvegicus
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 261200.0 nM Rattus norvegicus
Cmax 13090.0 nM Rattus norvegicus
F 10.82 % Rattus norvegicus
T1/2 4.07 hr Homo sapiens
T1/2 1.76 hr Rattus norvegicus
T1/2 1.39 hr Mus musculus
T1/2 1.58 hr Rattus norvegicus
T1/2 1.31 hr Rattus norvegicus
Tmax 0.03 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus
Vd 0.43 L.kg-1 Rattus norvegicus
Vd 3.43 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 0.72 nM 9.14 Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10... 38236416
Bifunctional epoxide hydrolase 2 IC50 = 2.0 nM 8.7 Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10... 38236416
Histone deacetylase 6 IC50 = 5.0 nM 8.3 Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincu... 38236416
Histone deacetylase 3 IC50 = 49.0 nM 7.31 Inhibition of recombinant human HDAC3 using Boc-Lys(Ac)-AMC as substrate preincu... 38236416
Histone deacetylase 1 IC50 = 273.0 nM 6.56 Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincu... 38236416
Histone deacetylase 11 IC50 = 314.0 nM 6.5 Inhibition of recombinant human HDAC11 using Boc-Lys(Ac)-AMC as substrate preinc... 38236416
Histone deacetylase 2 IC50 = 800.0 nM 6.1 Inhibition of recombinant human HDAC2 using Boc-Lys(Ac)-AMC as substrate preincu... 38236416
THP-1 IC50 = 3200.0 nM 5.5 Inhibition of cell growth of human THP-1 cells 38236416

Literature References

PubMed DOI Target Context # Activities
38236416 10.1021/acs.jmedchem.3c02006 ADMET 35
38236416 10.1021/acs.jmedchem.3c02006 Mus musculus 8
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