Compound Detail

CHEMBL2018451

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN1CCc2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018451
Phase	Preclinical
Structure Type	MOL
InChI Key	JVELXRPQMVXDDP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.4

MW (Da)

2.80

ALogP

HBA

HBD

57.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	9.0	8.475	1.0	4
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	6.8	6.75	158.5	2
Histone deacetylase 1 CHEMBL325	IC50	5.5	5.395	3162.3	2
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363	IC50	5.4	5.4	3981.1	1
Histone deacetylase 8 CHEMBL3192	IC50	5.4	5.4	3981.1	1
Histone deacetylase 2 CHEMBL1937	IC50	4.6	4.6	25118.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	1.0	nM	9.0	Inhibition of human HDAC6	34479038
Histone deacetylase 6	IC50	=	1.4	nM	8.85	Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubate...	22165909
Histone deacetylase 6	IC50	=	1.4	nM	8.85	Inhibition of HDAC6 (unknown origin)	33528252
Histone deacetylase 6	IC50	=	63.1	nM	7.2	Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected i...	30964290
Polyamine deacetylase HDAC10	IC50	=	158.49	nM	6.8	Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected ...	30964290
Polyamine deacetylase HDAC10	IC50	=	199.53	nM	6.7	Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC1...	30964290
Histone deacetylase 1	IC50	=	3162.28	nM	5.5	Inhibition of recombinant full-length C-terminal FLAG-fused/His-tagged human HDA...	30964290
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)	IC50	=	3981.07	nM	5.4	Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 42...	30964290
Histone deacetylase 8	IC50	=	3981.07	nM	5.4	Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse...	30964290
Histone deacetylase 1	IC50	=	5180.0	nM	5.29	Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubate...	22165909
Histone deacetylase 2	IC50	=	25118.86	nM	4.6	Inhibition of recombinant full-length C-terminal His-tagged human HDAC2 expresse...	30964290

PubMed	DOI	Target Context	# Activities
22165909	10.1021/jm200773h	NON-PROTEIN TARGET	2
30964290	10.1021/acs.jmedchem.8b01936	Polyamine deacetylase HDAC10	2
-	10.6019/CHEMBL5724709	Fibroblast	2
-	10.6019/CHEMBL5724709	U2OS	2
-	10.6019/CHEMBL5724709	HEK-293T	2
30964290	10.1021/acs.jmedchem.8b01936	Histone deacetylase 8	1
-	10.6019/CHEMBL5724796	Bromodomain-containing protein 4	1
-	10.6019/CHEMBL5724796	Mitogen-activated protein kinase 1	1
-	10.6019/CHEMBL5724796	Glycogen synthase kinase-3 beta	1
-	10.6019/CHEMBL5724796	Cyclin-dependent kinase 2	1
-	10.6019/CHEMBL5724796	Casein kinase I isoform delta	1
33528252	10.1021/acs.jmedchem.0c01887	Histone deacetylase 6	1
34479038	10.1016/j.ejmech.2021.113815	Histone deacetylase 6	1
22165909	10.1021/jm200773h	Unchecked	1
30964290	10.1021/acs.jmedchem.8b01936	Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)	1
30964290	10.1021/acs.jmedchem.8b01936	Histone deacetylase 2	1
30964290	10.1021/acs.jmedchem.8b01936	Histone deacetylase 1	1
30964290	10.1021/acs.jmedchem.8b01936	Unchecked	1
30964290	10.1021/acs.jmedchem.8b01936	Histone deacetylase 6	1
22165909	10.1021/jm200773h	Histone deacetylase 1	1

Data from ChEMBL 36 via Core Engine