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

CHEMBL2179618

NEXTURASTAT A
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
CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179618
Name NEXTURASTAT A
Phase Preclinical
Structure Type MOL
InChI Key JZWXMCPARMXZQV-UHFFFAOYSA-N
15
Targets
88
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.64
ALogP
3
HBA
3
HBD
81.7
PSA (Ų)
0.53
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 C19H23N3O3
MW 341.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.48

Activity Summary

IC50 84 meas. best 8.8
Ki 4 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.8 8.04 1.6 24
Histone deacetylase 1
CHEMBL325
 IC50 8.29 6.0288 5.1 17
Histone deacetylase 6
CHEMBL1865
 Ki 7.52 7.52 30.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.0 5.885 100.0 4
Histone deacetylase 3
CHEMBL1829
 IC50 6.62 5.606 238.0 5
Histone deacetylase 2
CHEMBL1937
 IC50 6.56 5.51 276.0 4
697
CHEMBL2366253
 IC50 6.4 6.4 401.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.02 5.97 954.0 5
Histone deacetylase 2
CHEMBL1937
 Ki 5.9 5.9 1250.0 1
MCF7
CHEMBL387
 IC50 5.85 5.85 1400.0 1
MV4-11
CHEMBL613835
 IC50 5.78 5.78 1680.0 2
MM1.S
CHEMBL4296471
 IC50 5.75 5.75 1760.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 5.7 5.435 2000.0 4
Histone deacetylase 7
CHEMBL2716
 IC50 5.61 5.48 2430.0 4
Histone deacetylase 11
CHEMBL3310
 IC50 5.29 5.13 5140.0 4
Histone deacetylase 5
CHEMBL2563
 IC50 5.18 5.055 6620.0 4
Histone deacetylase 4
CHEMBL3524
 Ki 5.12 5.12 7570.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.03 4.93 9390.0 4
Histone deacetylase 8
CHEMBL3192
 Ki 4.89 4.89 12800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2523.0 ng.hr.mL-1 Mus musculus
AUC 2548.0 ng.hr.mL-1 Mus musculus
Cmax 2196.77 nM Mus musculus
T1/2 24.0 hr -
T1/2 5.0 hr -
T1/2 5.0 hr Homo sapiens
T1/2 7.05 hr Rattus norvegicus
T1/2 1.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 1.6 nM 8.8 Inhibition of human HDAC6 expressed in HEK293/T17 cells using pre-incubated for ... 32815366
Histone deacetylase 6 IC50 = 1.6 nM 8.8 Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincub... 33830764
Histone deacetylase 6 IC50 = 3.8 nM 8.42 Inhibition of human N-terminal tagged human HDAC6 expressed in HEK293T/17 using ... 31271281
Histone deacetylase 6 IC50 = 4.0 nM 8.4 Inhibition of recombinant human HDAC6 expressed in HEK293T/17 cells using Ac-GAK... 31414801
Histone deacetylase 6 IC50 = 5.0 nM 8.3 Inhibition of HDAC6 (unknown origin) 33992929
Histone deacetylase 6 IC50 = 5.0 nM 8.3 Inhibition of HDAC6 (unknown origin) 36073117
Histone deacetylase 6 IC50 = 5.02 nM 8.3 Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs... 23009203
Histone deacetylase 6 IC50 = 5.02 nM 8.3 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 6 IC50 = 5.0 nM 8.3 Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues)... 31414801
Histone deacetylase 6 IC50 = 5.0 nM 8.3 Inhibition of HDAC6 (unknown origin) 34146703
Histone deacetylase 6 IC50 = 5.0 nM 8.3 Inhibition of HDAC6 (unknown origin) 37989057
Histone deacetylase 6 IC50 = 5.0 nM 8.3 Inhibition of HDAC6 (unknown origin) 37797564
Histone deacetylase 6 IC50 = 5.02 nM 8.3 HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... -
Histone deacetylase 6 IC50 = 5.02 nM 8.3 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 6 IC50 = 5.02 nM 8.3 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 5.1 nM 8.29 Inhibition of full length recombinant human HDAC1 expressed in baculovirus infec... 33830764
Histone deacetylase 6 IC50 = 5.2 nM 8.28 Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu... 29317150
Histone deacetylase 6 IC50 = 12.4 nM 7.91 Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus s... 35119267
Histone deacetylase 6 IC50 = 20.0 nM 7.7 Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 expresse... 33360801
Histone deacetylase 6 IC50 = 20.0 nM 7.7 Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic sub... 32803970

Literature References

PubMed DOI Target Context # Activities
32815366 10.1021/acs.jmedchem.0c00567 Unchecked 14
23009203 10.1021/jm301098e Unchecked 13
31414801 10.1021/acs.jmedchem.9b00946 Unchecked 12
- 10.6019/CHEMBL4808148 Histone deacetylase 6 5
35119267 10.1021/acs.jmedchem.1c01585 ADMET 5
33691794 10.1186/s13148-021-01037-1 A549 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
33830764 10.1021/acs.jmedchem.0c02210 Unchecked 3
31710483 10.1021/acs.jmedchem.9b01194 Unchecked 3
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 6 3
32815366 10.1021/acs.jmedchem.0c00567 ADMET 3
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 6 3
31762274 10.1021/acs.jmedchem.9b01489 Histone deacetylase 6 2
31271281 10.1021/acs.jmedchem.9b00516 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
29057046 10.1021/acsmedchemlett.7b00223 Histone deacetylase 6 2
33830764 10.1021/acs.jmedchem.0c02210 Histone deacetylase 1 2
31710483 10.1021/acs.jmedchem.9b01194 ADMET 2
23009203 10.1021/jm301098e Histone deacetylase 6 2
23009203 10.1021/jm301098e B16 2

Data from ChEMBL 36 via Core Engine