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Compound Detail

CHEMBL3356926

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O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356926
Phase Preclinical
Structure Type MOL
InChI Key UHKDIMIVZUCWEH-QHAWAJNXSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
3.13
ALogP
4
HBA
4
HBD
87.3
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N3O3S
MW 439.58
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.20

Activity Summary

IC50 7 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 8.15 8.15 7.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 7.92 7.92 12.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.28 7.28 53.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.26 7.26 55.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.8 6.8 160.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.69 5.69 2040.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.65 5.65 2230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyamine deacetylase HDAC10 IC50 = 7.0 nM 8.15 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 11 IC50 = 12.0 nM 7.92 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 1 IC50 = 53.0 nM 7.28 Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 3 IC50 = 55.0 nM 7.26 Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 6 IC50 = 160.0 nM 6.8 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 8 IC50 = 2040.0 nM 5.69 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 25233084
Histone deacetylase 2 IC50 = 2230.0 nM 5.65 Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084

Literature References

PubMed DOI Target Context # Activities
25233084 10.1021/jm5008209 Polyamine deacetylase HDAC10 1
25233084 10.1021/jm5008209 Histone deacetylase 11 1
25233084 10.1021/jm5008209 Histone deacetylase 2 1
25233084 10.1021/jm5008209 Histone deacetylase 1 1
25233084 10.1021/jm5008209 Histone deacetylase 3 1
25233084 10.1021/jm5008209 Histone deacetylase 6 1
25233084 10.1021/jm5008209 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine