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Compound Detail

CHEMBL326433

8-MERCAPTO-OCTANOIC ACID PHENYLAMIDE
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O=C(CCCCCCCS)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326433
Name 8-MERCAPTO-OCTANOIC ACID PHENYLAMIDE
Phase Preclinical
Structure Type MOL
InChI Key VTVJPXWTXILBGK-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

251.4
MW (Da)
3.90
ALogP
2
HBA
2
HBD
29.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21NOS
MW 251.40
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.78

Activity Summary

IC50 11 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.16 7.16 70.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.96 6.96 110.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.88 6.88 133.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.6 6.6 252.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.53 6.53 294.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.12 6.12 754.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.95 5.95 1120.0 1
Histone deacetylase
CHEMBL2093865
 IC50 5.82 5.82 1500.0 3
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 70.0 nM 7.16 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 3 IC50 = 110.0 nM 6.96 Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 11 IC50 = 133.0 nM 6.88 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Polyamine deacetylase HDAC10 IC50 = 252.0 nM 6.6 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 1 IC50 = 294.0 nM 6.53 Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 2 IC50 = 754.0 nM 6.12 Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 8 IC50 = 1120.0 nM 5.95 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 25233084
Histone deacetylase IC50 = 1500.0 nM 5.82 In vitro inhibitory activity against human histone deacetylase (HDAC) using HeLa... 15149697
Histone deacetylase IC50 = 1500.0 nM 5.82 Inhibitory concentration against human histone deacetylase 15715470
Histone deacetylase IC50 = 1500.0 nM 5.82 Inhibition of HDAC from human HeLa cells 18247554
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of HDAC 20403695

Literature References

PubMed DOI Target Context # Activities
15149697 10.1016/j.bmcl.2004.03.063 Histone deacetylase 1
15715470 10.1021/jm049207j Histone deacetylase 1
18247554 10.1021/jm7011408 Histone deacetylase 1
20403695 10.1016/j.bmcl.2010.03.112 Unchecked 1
- 10.1007/s00044-011-9879-7 NCI-H460 1
- 10.1007/s00044-011-9879-7 KB 1
- 10.1007/s00044-011-9879-7 Bel-7402 1
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