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Compound Detail

CHEMBL3356935

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O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NCc2cccc(OCc3ccccc3)c2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356935
Phase Preclinical
Structure Type MOL
InChI Key NEGLYSNZRMUEHF-ZEQRLZLVSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

497.7
MW (Da)
3.53
ALogP
5
HBA
4
HBD
96.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N3O4S
MW 497.66
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.42

Activity Summary

IC50 7 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 8.05 8.05 9.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.08 7.08 83.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.53 6.53 293.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.3 6.3 495.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.3 6.3 504.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.18 6.18 658.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.59 5.59 2540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 9.0 nM 8.05 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 25233084
Histone deacetylase 6 IC50 = 83.0 nM 7.08 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 11 IC50 = 293.0 nM 6.53 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 1 IC50 = 504.0 nM 6.3 Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 3 IC50 = 495.0 nM 6.3 Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Polyamine deacetylase HDAC10 IC50 = 658.0 nM 6.18 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 2 IC50 = 2540.0 nM 5.59 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 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
25233084 10.1021/jm5008209 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine