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Compound Detail

CHEMBL191482

AR-42
🧪 Phase II
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🧪 Phase II
CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191482
Name AR-42
Phase Phase II
Structure Type MOL
InChI Key LAMIXXKAWNLXOC-INIZCTEOSA-N

Known Names

(S)-HDAC 42 (S)-HDAC-42 Ar-42 AR42 Osu-hdac 42 Rec-2282
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
6
Known Names
3
Indications

Molecular Properties

312.4
MW (Da)
3.18
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C18H20N2O3
MW 312.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.94

Indications

Neurofibromatosis 2 Leukemia, Myeloid, Acute Multiple Myeloma

Activity Summary

IC50 9 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.18 7.8 6.6 2
Histone deacetylase
CHEMBL2093865
 IC50 7.8 7.8 16.0 1
Unchecked
CHEMBL612545
 IC50 7.8 7.8 16.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.7 7.7 20.0 1
DU-145
CHEMBL613508
 IC50 6.96 6.96 110.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.77 6.77 170.0 1
Class 1 histone deacetylase
CHEMBL4523988
 IC50 6.52 6.52 300.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 6.6 nM 8.18 Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate pre-inc... 33570940
Histone deacetylase IC50 = 16.0 nM 7.8 In vitro inhibitory concentration against histone deacetylase of DU-145 prostate... 16107152
Unchecked IC50 = 16.0 nM 7.8 Inhibition of HDAC activity in human DU-145 cell nuclear extract 28453994
Histone deacetylase 1 IC50 = 20.0 nM 7.7 Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincub... 33570940
Histone deacetylase 6 IC50 = 38.27 nM 7.42 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
DU-145 IC50 = 110.0 nM 6.96 Inhibitory concentration against DU-145 prostate cancer cell proliferation over ... 16107152
Histone deacetylase 8 IC50 = 170.0 nM 6.77 Inhibition of recombinant human HDAC8 using Ac-LGK(TFA)-AMC as substrate preincu... 33570940
Class 1 histone deacetylase IC50 = 300.0 nM 6.52 Inhibition of Class 1 histone deacetylase in human THP-1 cells using Ac-LGK(Ac)-... 33570940
Histone deacetylase 7 IC50 = 430.0 nM 6.37 Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-inc... 33570940

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5058564 U2OS 10
- 10.6019/CHEMBL5303304 Fibroblast 9
- 10.6019/CHEMBL5058564 HEK-293T 8
- 10.6019/CHEMBL5303304 U2OS 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL5303304 HEK-293T 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
33691794 10.1186/s13148-021-01037-1 A549 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
33570940 10.1021/acs.jmedchem.0c01967 Class 1 histone deacetylase 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL5058564 Fibroblast 2
28923385 10.1016/j.ejmech.2017.08.069 Histone deacetylase 8 2

Data from ChEMBL 36 via Core Engine