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Compound Detail

CHEMBL227118

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O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227118
Phase Preclinical
Structure Type MOL
InChI Key IWVHUWLHOSWBHO-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.32
ALogP
3
HBA
4
HBD
90.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H29N3O3
MW 323.44
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.61

Activity Summary

IC50 14 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.14 7.065 73.0 2
Histone deacetylase 1
CHEMBL325
 IC50 6.82 6.53 152.0 2
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.76 6.665 173.0 2
Histone deacetylase 11
CHEMBL3310
 IC50 6.72 6.72 190.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.51 6.51 310.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.98 5.785 1050.0 2
Histone deacetylase 7
CHEMBL2716
 IC50 5.89 5.89 1290.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.81 5.81 1560.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.47 5.32 3410.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 73.0 nM 7.14 Inhibition of HDAC6 (unknown origin) 23627282
Histone deacetylase 6 IC50 = 102.0 nM 6.99 Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assa... 17539623
Histone deacetylase 1 IC50 = 152.0 nM 6.82 Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assa... 17539623
Polyamine deacetylase HDAC10 IC50 = 173.0 nM 6.76 Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based ass... 17539623
Histone deacetylase 11 IC50 = 190.0 nM 6.72 Inhibition of HDAC11 (unknown origin) 23627282
Polyamine deacetylase HDAC10 IC50 = 270.0 nM 6.57 Inhibition of HDAC10 (unknown origin) 23627282
Histone deacetylase 5 IC50 = 310.0 nM 6.51 Inhibition of HDAC5 (unknown origin) 23627282
Histone deacetylase 1 IC50 = 580.0 nM 6.24 Inhibition of HDAC1 (unknown origin) 23627282
Histone deacetylase 2 IC50 = 1050.0 nM 5.98 Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assa... 17539623
Histone deacetylase 7 IC50 = 1290.0 nM 5.89 Inhibition of HDAC7 (unknown origin) 23627282
Histone deacetylase 3 IC50 = 1560.0 nM 5.81 Inhibition of HDAC3 (unknown origin) 23627282
Histone deacetylase 2 IC50 = 2580.0 nM 5.59 Inhibition of HDAC2 (unknown origin) 23627282
Histone deacetylase 8 IC50 = 3410.0 nM 5.47 Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assa... 17539623
Histone deacetylase 8 IC50 = 6800.0 nM 5.17 Inhibition of HDAC8 (unknown origin) 23627282

Literature References

PubMed DOI Target Context # Activities
17539623 10.1021/jm070178x Histone deacetylase 1 1
17539623 10.1021/jm070178x Histone deacetylase 2 1
17539623 10.1021/jm070178x Histone deacetylase 8 1
17539623 10.1021/jm070178x Polyamine deacetylase HDAC10 1
17539623 10.1021/jm070178x Histone deacetylase 6 1
23627282 10.1021/jm4001659 Histone deacetylase 11 1
23627282 10.1021/jm4001659 Histone deacetylase 8 1
23627282 10.1021/jm4001659 Histone deacetylase 7 1
23627282 10.1021/jm4001659 Histone deacetylase 6 1
23627282 10.1021/jm4001659 Histone deacetylase 5 1
23627282 10.1021/jm4001659 Histone deacetylase 3 1
23627282 10.1021/jm4001659 Histone deacetylase 2 1
23627282 10.1021/jm4001659 Histone deacetylase 1 1
23627282 10.1021/jm4001659 Polyamine deacetylase HDAC10 1

Data from ChEMBL 36 via Core Engine