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Compound Detail

CHEMBL1836144

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CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836144
Phase Preclinical
Structure Type MOL
InChI Key QPHJHMOKVYIJGF-DSRNDQRRSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

549.8
MW (Da)
1.11
ALogP
9
HBA
6
HBD
133.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H39N3O6S3
MW 549.78
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.00

Activity Summary

IC50 8 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 2/Nuclear receptor corepressor 2
CHEMBL3885591
 IC50 8.46 8.46 3.5 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 8.32 8.32 4.8 1
Histone deacetylase 1/Nuclear receptor corepressor 2
CHEMBL3885590
 IC50 7.85 7.85 14.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.42 6.42 380.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.92 5.92 1200.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 4.96 4.96 11000.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.92 4.92 12000.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 2/Nuclear receptor corepressor 2 IC50 = 3.5 nM 8.46 Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC ... 21793558
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 4.8 nM 8.32 Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroace... 21793558
Histone deacetylase 1/Nuclear receptor corepressor 2 IC50 = 14.0 nM 7.85 Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC ... 21793558
Histone deacetylase 6 IC50 = 380.0 nM 6.42 Inhibition of recombinant human HDAC6 using Boc-L-Lys(epsilon-acetyl)-AMC as sub... 21793558
Histone deacetylase 8 IC50 = 1200.0 nM 5.92 Inhibition of recombinant human HDAC8 using Boc-L-Lys(epsilon-trifluoroacetyl)-A... 21793558
Histone deacetylase 7 IC50 = 11000.0 nM 4.96 Inhibition of recombinant human HDAC7 using Boc-L-Lys(epsilon-trifluoroacetyl)-A... 21793558
Histone deacetylase 9 IC50 = 12000.0 nM 4.92 Inhibition of recombinant human HDAC9 using Boc-L-Lys(epsilon-trifluoroacetyl)-A... 21793558
Histone deacetylase 4 IC50 = 42000.0 nM 4.38 Inhibition of recombinant human HDAC4 using Boc-L-Lys(epsilon-trifluoroacetyl)-A... 21793558

Literature References

PubMed DOI Target Context # Activities
21793558 10.1021/np200324x Unchecked 15
21793558 10.1021/np200324x Histone deacetylase 1/Nuclear receptor corepressor 2 1
21793558 10.1021/np200324x Histone deacetylase 2/Nuclear receptor corepressor 2 1
21793558 10.1021/np200324x Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
21793558 10.1021/np200324x Histone deacetylase 4 1
21793558 10.1021/np200324x Histone deacetylase 6 1
21793558 10.1021/np200324x Histone deacetylase 7 1
21793558 10.1021/np200324x Histone deacetylase 8 1
21793558 10.1021/np200324x Histone deacetylase 9 1

Data from ChEMBL 36 via Core Engine