Compound Detail

CHEMBL1836145

THAILANDEPSIN B

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CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1836145
Name	THAILANDEPSIN B
Phase	Preclinical
Structure Type	MOL
InChI Key	MUNWAZFRKGVMPQ-RIRJJDMNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

529.7

MW (Da)

2.08

ALogP

HBA

HBD

133.8

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 10 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	8.92	8.92	1.2	1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363	IC50	7.64	7.64	23.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.92	5.44	1190.0	2
Histone deacetylase 2/Nuclear receptor corepressor 2 CHEMBL3885591	IC50	5.35	5.35	4500.0	1
Histone deacetylase 1/Nuclear receptor corepressor 2 CHEMBL3885590	IC50	5.11	5.11	7700.0	1
Histone deacetylase 4 CHEMBL3524	IC50	4.66	4.45	22000.0	2
Histone deacetylase 7 CHEMBL2716	IC50	4.57	4.57	27000.0	1
Histone deacetylase 8 CHEMBL3192	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	1.2	nM	8.92	Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay	23997923
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)	IC50	=	23.0	nM	7.64	Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroace...	21793558
Histone deacetylase 6	IC50	=	1190.0	nM	5.92	Inhibition of human recombinant HDAC6 after 1 hr by luminescence assay	23997923
Histone deacetylase 2/Nuclear receptor corepressor 2	IC50	=	4500.0	nM	5.35	Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC ...	21793558
Histone deacetylase 1/Nuclear receptor corepressor 2	IC50	=	7700.0	nM	5.11	Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC ...	21793558
Histone deacetylase 6	IC50	=	11000.0	nM	4.96	Inhibition of recombinant human HDAC6 using Boc-L-Lys(epsilon-acetyl)-AMC as sub...	21793558
Histone deacetylase 4	IC50	=	22000.0	nM	4.66	Inhibition of recombinant human HDAC4 using Boc-L-Lys(epsilon-trifluoroacetyl)-A...	21793558
Histone deacetylase 7	IC50	=	27000.0	nM	4.57	Inhibition of recombinant human HDAC7 using Boc-L-Lys(epsilon-trifluoroacetyl)-A...	21793558
Histone deacetylase 8	IC50	=	30000.0	nM	4.52	Inhibition of recombinant human HDAC8 using Boc-L-Lys(epsilon-trifluoroacetyl)-A...	21793558
Histone deacetylase 4	IC50	=	57440.0	nM	4.24	Inhibition of human recombinant HDAC4 after 1 hr by luminescence assay	23997923

PubMed	DOI	Target Context	# Activities
21793558	10.1021/np200324x	Unchecked	2
23997923	10.1039/c2md20024d	Unchecked	2
21793558	10.1021/np200324x	Histone deacetylase 1/Nuclear receptor corepressor 2	1
21793558	10.1021/np200324x	Histone deacetylase 2/Nuclear receptor corepressor 2	1
21793558	10.1021/np200324x	Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)	1
21793558	10.1021/np200324x	Histone deacetylase 4	1
21793558	10.1021/np200324x	Histone deacetylase 6	1
21793558	10.1021/np200324x	Histone deacetylase 7	1
21793558	10.1021/np200324x	Histone deacetylase 8	1
21793558	10.1021/np200324x	Histone deacetylase 9	1
23997923	10.1039/c2md20024d	Histone deacetylase 1	1
23997923	10.1039/c2md20024d	Histone deacetylase 4	1
23997923	10.1039/c2md20024d	Histone deacetylase 6	1

Data from ChEMBL 36 via Core Engine