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Compound Detail

CHEMBL3356937

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Cc1cccc(CCNC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356937
Phase Preclinical
Structure Type MOL
InChI Key QNJCPEYHBKCISJ-OALUTQOASA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
2.30
ALogP
4
HBA
4
HBD
87.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33N3O3S
MW 419.59
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.25

Activity Summary

IC50 7 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.82 7.82 15.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.77 7.77 17.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 7.09 7.09 82.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.09 7.09 81.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.04 7.04 92.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.91 6.91 122.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.22 6.22 601.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 15.0 nM 7.82 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 8 IC50 = 17.0 nM 7.77 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 25233084
Polyamine deacetylase HDAC10 IC50 = 81.0 nM 7.09 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 11 IC50 = 82.0 nM 7.09 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 1 IC50 = 92.0 nM 7.04 Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 3 IC50 = 122.0 nM 6.91 Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 2 IC50 = 601.0 nM 6.22 Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084

Literature References

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

Data from ChEMBL 36 via Core Engine