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Compound Detail

CHEMBL279636

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C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@@H](C)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279636
Phase Preclinical
Structure Type BOTH
InChI Key GNYCTMYOHGBSBI-SVZOTFJBSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
-0.60
ALogP
6
HBA
3
HBD
137.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H32N4O6
MW 436.51
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 1.08

Activity Summary

Ki 9 meas. best 9.52
IC50 4 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 Ki 9.52 7.7467 0.3 3
Histone deacetylase 1
CHEMBL325
 Ki 9.36 8.04 0.4 2
Histone deacetylase 2
CHEMBL1937
 Ki 8.92 7.75 1.2 3
Histone deacetylase HD2
CHEMBL4919
 IC50 6.96 6.96 110.0 3
Histone deacetylase
CHEMBL2093865
 IC50 6.37 6.37 430.0 1
Histone deacetylase 8
CHEMBL3192
 Ki 4.98 4.98 10500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 Ki = 0.3 nM 9.52 Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant 37651268
Histone deacetylase 1 Ki = 0.44 nM 9.36 Binding affinity to HDAC1 (unknown origin) assessed as inhibition constant(ki,1) 37651268
Histone deacetylase 2 Ki = 1.2 nM 8.92 Binding affinity to HDAC2 (unknown origin) assessed as inhibition constant 37651268
Histone deacetylase 2 Ki = 10.0 nM 8.0 Binding affinity to HDAC2 (unknown origin) assessed as inhibition constant(ki,1) 37651268
Histone deacetylase 3 Ki = 14.0 nM 7.85 Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant(ki,1) 37651268
Histone deacetylase HD2 IC50 = 110.0 nM 6.96 Concentration required for inhibition of histone deacetylase HD2 in vitro. 14971890
Histone deacetylase HD2 IC50 = 110.0 nM 6.96 Inhibitory concentration against histone deacetylase activity 11405644
Histone deacetylase HD2 IC50 = 110.0 nM 6.96 Inhibitory concentration against maize histone deacetylase 2 15857140
Histone deacetylase 1 Ki = 190.0 nM 6.72 Inhibition of human HDAC1 20139990
Histone deacetylase IC50 = 430.0 nM 6.37 Inhibitory activity against histone deacetylase (HDAC) enzyme derived from parti... 11206439
Histone deacetylase 2 Ki = 470.0 nM 6.33 Inhibition of human HDAC2 20139990
Histone deacetylase 3 Ki = 1350.0 nM 5.87 Inhibition of human HDAC3 20139990
Histone deacetylase 8 Ki = 10500.0 nM 4.98 Activity of human HDAC8 20139990

Literature References

PubMed DOI Target Context # Activities
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 3 5
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 2 5
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 1 2
11206439 10.1016/s0960-894x(00)00605-3 Histone deacetylase 1
3806605 10.1021/jm00384a013 Mus musculus 1
14971890 10.1021/jm030990+ Histone deacetylase HD2 1
11405644 10.1021/jm015515v Histone deacetylase HD2 1
15857140 10.1021/jm049002a Histone deacetylase HD2 1
20139990 10.1038/nchembio.313 Histone deacetylase 1 1
20139990 10.1038/nchembio.313 Histone deacetylase 2 1
20139990 10.1038/nchembio.313 Histone deacetylase 3 1
20139990 10.1038/nchembio.313 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine