Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL178456

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178456
Phase Preclinical
Structure Type MOL
InChI Key KQBNGYXGCIUPHR-UHFFFAOYSA-N
15
Targets
25
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.78
ALogP
4
HBA
3
HBD
71.1
PSA (Ų)
0.51
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 C17H21N3O2S
MW 331.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.19

Activity Summary

IC50 25 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.7 7.556 20.0 5
Unchecked
CHEMBL612545
 IC50 7.36 7.36 44.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.21 6.21 610.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.05 6.05 900.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.05 6.05 890.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.9 5.6433 1250.0 3
Histone deacetylase 3
CHEMBL1829
 IC50 5.88 5.88 1320.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 5.56 5.56 2780.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.49 5.49 3220.0 3
Histone deacetylase 8
CHEMBL3192
 IC50 5.21 5.21 6120.0 2
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 4.97 4.97 10650.0 2
HeLa
CHEMBL399
 IC50 4.52 4.52 30000.0 1
Homo sapiens
CHEMBL372
 IC50 4.51 4.51 31000.0 1
PC-3
CHEMBL390
 IC50 4.48 4.48 33000.0 1
MCF7
CHEMBL387
 IC50 4.38 4.38 42000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1647.26 ng.hr.mL-1 Mus musculus
CL 4.05 L/hr Mus musculus
Cmax 1810.0 nM Mus musculus
T1/2 1.317 hr Homo sapiens
T1/2 0.9667 hr Mus musculus
T1/2 1.15 hr Sus scrofa
T1/2 1.533 hr Rattus norvegicus
T1/2 1.383 hr Homo sapiens
T1/2 1.2 hr Canis lupus familiaris
T1/2 1.1 hr Rattus norvegicus
T1/2 2.2 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 20.0 nM 7.7 Inhibition of HDAC6 (unknown origin) 33035922
Histone deacetylase 6 IC50 = 20.0 nM 7.7 Inhibition of HDAC6 (unknown origin) 34619465
Histone deacetylase 6 IC50 = 21.0 nM 7.68 Inhibition of HDAC6 (unknown origin) 23627282
Histone deacetylase 6 IC50 = 21.0 nM 7.68 Inhibition of HDAC6 (unknown origin) 29133060
Unchecked IC50 = 44.0 nM 7.36 Inhibition of HDAC 18247554
Histone deacetylase 6 IC50 = 95.3 nM 7.02 Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assa... 17539623
Histone deacetylase 11 IC50 = 610.0 nM 6.21 Inhibition of HDAC11 (unknown origin) 23627282
Histone deacetylase IC50 = 900.0 nM 6.05 Inhibition of HDAC in human HeLa cells 20223566
Histone deacetylase 5 IC50 = 890.0 nM 6.05 Inhibition of HDAC5 (unknown origin) 23627282
Histone deacetylase 2 IC50 = 1250.0 nM 5.9 Inhibition of HDAC2 (unknown origin) 23627282
Histone deacetylase 2 IC50 = 1250.0 nM 5.9 Inhibition of HDAC2 (unknown origin) 29133060
Histone deacetylase 3 IC50 = 1320.0 nM 5.88 Inhibition of HDAC3 (unknown origin) 23627282
Histone deacetylase 7 IC50 = 2780.0 nM 5.56 Inhibition of HDAC7 (unknown origin) 23627282
Histone deacetylase 1 IC50 = 3220.0 nM 5.49 Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assa... 17539623
Histone deacetylase 1 IC50 = 3220.0 nM 5.49 Inhibition of HDAC1 (unknown origin) 23627282
Histone deacetylase 1 IC50 = 3220.0 nM 5.49 Inhibition of HDAC1 (unknown origin) 29133060
Histone deacetylase 8 IC50 = 6120.0 nM 5.21 Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assa... 17539623
Histone deacetylase 8 IC50 = 6120.0 nM 5.21 Inhibition of HDAC8 (unknown origin) 23627282
Histone deacetylase 2 IC50 = 7380.0 nM 5.13 Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assa... 17539623
Polyamine deacetylase HDAC10 IC50 = 10700.0 nM 4.97 Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based ass... 17539623

Literature References

PubMed DOI Target Context # Activities
33035922 10.1016/j.ejmech.2020.112887 ADMET 15
33035922 10.1016/j.ejmech.2020.112887 No relevant target 3
17539623 10.1021/jm070178x Unchecked 2
33035922 10.1016/j.ejmech.2020.112887 Unchecked 2
33035922 10.1016/j.ejmech.2020.112887 N2a 2
17539623 10.1021/jm070178x Histone deacetylase 1 1
17539623 10.1021/jm070178x Histone deacetylase 2 1
17539623 10.1021/jm070178x Histone deacetylase 8 1
15713393 10.1016/j.bmcl.2005.01.006 Histone deacetylase 1
17539623 10.1021/jm070178x Histone deacetylase 6 1
15713393 10.1016/j.bmcl.2005.01.006 HeLa 1
18247554 10.1021/jm7011408 Unchecked 1
20223566 10.1016/j.ejmech.2010.02.030 Histone deacetylase 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
15713393 10.1016/j.bmcl.2005.01.006 PC-3 1
23627282 10.1021/jm4001659 Histone deacetylase 5 1
23627282 10.1021/jm4001659 Histone deacetylase 3 1
15713393 10.1016/j.bmcl.2005.01.006 MCF7 1

Data from ChEMBL 36 via Core Engine