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Compound Detail

CHEMBL146250

FR-135313
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C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146250
Name FR-135313
Phase Preclinical
Structure Type MOL
InChI Key MEJLVLMAJJRLCR-GCCNXGTGSA-N

Known Names

FK-228 (REDUCED) Fr-135313
13
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
2
Known Names

Molecular Properties

542.7
MW (Da)
0.89
ALogP
8
HBA
6
HBD
142.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Single Enantiomer

Extended Properties

Molecular Formula C24H38N4O6S2
MW 542.72
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.15

Activity Summary

IC50 22 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.92 8.6533 0.1 3
Histone deacetylase 2
CHEMBL1937
 IC50 8.85 8.63 1.4 2
Histone deacetylase 2/Nuclear receptor corepressor 2
CHEMBL3885591
 IC50 8.41 8.41 3.9 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 8.41 8.41 3.9 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.32 8.32 4.8 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 8.28 8.28 5.3 1
Histone deacetylase 1/Nuclear receptor corepressor 2
CHEMBL3885590
 IC50 8.28 8.28 5.3 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.6 7.59 25.0 2
Histone deacetylase 4
CHEMBL3524
 IC50 7.6 6.3167 25.0 3
Histone deacetylase 6
CHEMBL1865
 IC50 6.83 6.47 149.0 3
Histone deacetylase 7
CHEMBL2716
 IC50 5.75 5.625 1760.0 2
Histone deacetylase 11
CHEMBL3310
 IC50 5.63 5.63 2360.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.12 nM 9.92 Inhibition of recombinant human HDAC1 after 60 mins by fluorescence assay 26331334
Histone deacetylase 2 IC50 = 1.4 nM 8.85 Inhibition of recombinant human HDAC2 after 60 mins by fluorescence assay 26331334
Histone deacetylase 1 IC50 = 1.6 nM 8.8 Inhibitory concentration against human Histone deacetylase 1 14613312
Histone deacetylase 2 IC50 = 3.9 nM 8.41 Inhibitory concentration against human Histone deacetylase 2 14613312
Histone deacetylase 2/Nuclear receptor corepressor 2 IC50 = 3.9 nM 8.41 Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC ... 21793558
Polyamine deacetylase HDAC10 IC50 = 3.9 nM 8.41 Inhibition of recombinant human HDAC10 after 60 mins by fluorescence assay 26331334
Histone deacetylase 3 IC50 = 4.8 nM 8.32 Inhibition of recombinant human HDAC3 after 60 mins by fluorescence assay 26331334
Histone deacetylase 1/Nuclear receptor corepressor 2 IC50 = 5.3 nM 8.28 Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC ... 21793558
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 5.3 nM 8.28 Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroace... 21793558
Histone deacetylase 4 IC50 = 25.0 nM 7.6 Inhibitory concentration against human Histone deacetylase 4 14613312
Histone deacetylase 8 IC50 = 25.0 nM 7.6 Inhibition of recombinant human HDAC8 after 60 mins by fluorescence assay 26331334
Histone deacetylase 8 IC50 = 26.0 nM 7.58 Inhibition of recombinant human HDAC8 using Boc-L-Lys(epsilon-trifluoroacetyl)-A... 21793558
Histone deacetylase 1 IC50 = 57.0 nM 7.24 Inhibitory concentration against human Histone deacetylase 1 (C151S) 14613312
Histone deacetylase 6 IC50 = 149.0 nM 6.83 Inhibition of recombinant human HDAC6 after 60 mins by fluorescence assay 26331334
Histone deacetylase 6 IC50 = 330.0 nM 6.48 Inhibition of recombinant human HDAC6 using Boc-L-Lys(epsilon-acetyl)-AMC as sub... 21793558
Histone deacetylase 4 IC50 = 470.0 nM 6.33 Inhibition of recombinant human HDAC4 using Boc-L-Lys(epsilon-trifluoroacetyl)-A... 21793558
Histone deacetylase 6 IC50 = 790.0 nM 6.1 Inhibitory concentration against human Histone deacetylase 6 14613312
Histone deacetylase 7 IC50 = 1760.0 nM 5.75 Inhibition of recombinant human HDAC7 after 60 mins by fluorescence assay 26331334
Histone deacetylase 11 IC50 = 2360.0 nM 5.63 Inhibition of recombinant human HDAC11 after 60 mins by fluorescence assay 26331334
Histone deacetylase 7 IC50 = 3200.0 nM 5.5 Inhibition of recombinant human HDAC7 using Boc-L-Lys(epsilon-trifluoroacetyl)-A... 21793558

Literature References

PubMed DOI Target Context # Activities
21793558 10.1021/np200324x Unchecked 12
14613312 10.1021/jm0303094 Histone deacetylase 1 2
21793558 10.1021/np200324x Histone deacetylase 8 1
26331334 10.1021/acs.jmedchem.5b01044 Histone deacetylase 11 1
26331334 10.1021/acs.jmedchem.5b01044 Histone deacetylase 7 1
26331334 10.1021/acs.jmedchem.5b01044 Histone deacetylase 5 1
26331334 10.1021/acs.jmedchem.5b01044 Histone deacetylase 4 1
26331334 10.1021/acs.jmedchem.5b01044 Histone deacetylase 8 1
26331334 10.1021/acs.jmedchem.5b01044 Histone deacetylase 3 1
26331334 10.1021/acs.jmedchem.5b01044 Histone deacetylase 2 1
26331334 10.1021/acs.jmedchem.5b01044 Histone deacetylase 1 1
21793558 10.1021/np200324x Histone deacetylase 9 1
21793558 10.1021/np200324x Histone deacetylase 7 1
21793558 10.1021/np200324x Histone deacetylase 6 1
21793558 10.1021/np200324x Histone deacetylase 4 1
21793558 10.1021/np200324x Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
21793558 10.1021/np200324x Histone deacetylase 2/Nuclear receptor corepressor 2 1
21793558 10.1021/np200324x Histone deacetylase 1/Nuclear receptor corepressor 2 1
14613312 10.1021/jm0303094 Histone deacetylase 6 1
14613312 10.1021/jm0303094 Histone deacetylase 4 1

Data from ChEMBL 36 via Core Engine