Compound Detail

CHEMBL1836142

THAILANDEPSIN A

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CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1836142
Name	THAILANDEPSIN A
Phase	Preclinical
Structure Type	MOL
InChI Key	VJXBYUITQBTTQM-DSRNDQRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

547.8

MW (Da)

1.65

ALogP

HBA

HBD

133.8

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 9.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	9.55	9.275	0.3	2
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363	IC50	7.06	7.06	87.0	1
Histone deacetylase 6 CHEMBL1865	IC50	6.08	5.54	830.0	2
Histone deacetylase 6 CHEMBL2878	IC50	6.0	6.0	992.0	1
Histone deacetylase 1/Nuclear receptor corepressor 2 CHEMBL3885590	IC50	5.12	5.12	7500.0	1
Histone deacetylase 4 CHEMBL3524	IC50	4.43	4.43	37220.0	1
Histone deacetylase 2/Nuclear receptor corepressor 2 CHEMBL3885591	IC50	4.41	4.41	39000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	0.28	nM	9.55	Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay	23997923
Histone deacetylase 1	IC50	=	1.0	nM	9.0	Inhibition of human HDAC1 expressed in human 293T cells using Ac-KGLGK(Ac)-MCA a...	24589486
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)	IC50	=	87.0	nM	7.06	Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroace...	21793558
Histone deacetylase 6	IC50	=	830.0	nM	6.08	Inhibition of human recombinant HDAC6 after 1 hr by luminescence assay	23997923
Histone deacetylase 6	IC50	=	992.0	nM	6.0	Inhibition of mouse HDAC6 expressed in human 293T cells using Ac-KGLGK(Ac)-MCA a...	24589486
Histone deacetylase 1/Nuclear receptor corepressor 2	IC50	=	7500.0	nM	5.12	Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC ...	21793558
Histone deacetylase 6	IC50	=	9900.0	nM	5.0	Inhibition of recombinant human HDAC6 using Boc-L-Lys(epsilon-acetyl)-AMC as sub...	21793558
Histone deacetylase 4	IC50	=	37220.0	nM	4.43	Inhibition of human recombinant HDAC4 after 1 hr by luminescence assay	23997923
Histone deacetylase 2/Nuclear receptor corepressor 2	IC50	=	39000.0	nM	4.41	Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC ...	21793558

PubMed	DOI	Target Context	# Activities
24589486	10.1016/j.ejmech.2014.02.044	NON-PROTEIN TARGET	14
24589486	10.1016/j.ejmech.2014.02.044	Histone deacetylase 1	2
23997923	10.1039/c2md20024d	Unchecked	2
21793558	10.1021/np200324x	Unchecked	2
24589486	10.1016/j.ejmech.2014.02.044	NCI-H522	1
24589486	10.1016/j.ejmech.2014.02.044	KM12	1
24589486	10.1016/j.ejmech.2014.02.044	SF-268	1
24589486	10.1016/j.ejmech.2014.02.044	U-251	1
24589486	10.1016/j.ejmech.2014.02.044	ACHN	1
24589486	10.1016/j.ejmech.2014.02.044	PC-3	1
24589486	10.1016/j.ejmech.2014.02.044	Histone deacetylase 6	1
24589486	10.1016/j.ejmech.2014.02.044	Unchecked	1
21793558	10.1021/np200324x	Histone deacetylase 1/Nuclear receptor corepressor 2	1
24589486	10.1016/j.ejmech.2014.02.044	HCT-15	1
21793558	10.1021/np200324x	Histone deacetylase 9	1
21793558	10.1021/np200324x	Histone deacetylase 8	1
21793558	10.1021/np200324x	Histone deacetylase 7	1
21793558	10.1021/np200324x	Histone deacetylase 6	1
21793558	10.1021/np200324x	Histone deacetylase 4	1
21793558	10.1021/np200324x	Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)	1

Data from ChEMBL 36 via Core Engine