Compound Detail

CHEMBL3621988

TUCIDINOSTAT

🧪 Phase III

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

🧪 Phase III

Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3621988
Name	TUCIDINOSTAT
Phase	Phase III
Structure Type	MOL
InChI Key	SZMJVTADHFNAIS-BJMVGYQFSA-N

Known Names

Chidamide CS-055 CS055 Epidaza Epidaza in china HBI-8000 Tucidinostat

Targets

129

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

390.4

MW (Da)

3.38

ALogP

HBA

HBD

97.1

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem	-stat
USAN Year	2016

Extended Properties

Molecular Formula	C22H19FN4O2
MW	390.42
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.46

Indications

Breast Neoplasms Breast Neoplasms Lymphoma Lymphoma, Large B-Cell, Diffuse Lymphoma, T-Cell Lymphoma, T-Cell, Peripheral Lymphoma, T-Cell, Peripheral Neoplasms Carcinoma, Adenoid Cystic Carcinoma, Neuroendocrine Carcinoma, Non-Small-Cell Lung Colorectal Neoplasms Colorectal Neoplasms Esophageal Neoplasms Granuloma, Lethal Midline HIV Infections HIV Infections Hodgkin Disease Immunoblastic Lymphadenopathy Leukemia, Biphenotypic, Acute

ATC Classification

L01XH06

tucidinostat

Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS

Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

IC50 129 meas. best 8.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	8.66	6.345	2.2	4
Histone deacetylase 1 CHEMBL325	IC50	8.05	6.9037	9.0	19
HEL CHEMBL613888	IC50	7.89	6.82	13.0	2
Histone deacetylase 2 CHEMBL1937	IC50	7.32	6.7791	48.2	11
Histone deacetylase 3 CHEMBL1829	IC50	7.2	6.708	63.3	10
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	7.11	6.816	78.0	5
Histone deacetylase CHEMBL2093865	IC50	6.78	5.6867	167.0	3
NCI-H446 CHEMBL612440	IC50	6.62	6.62	240.0	1
K562 CHEMBL385	IC50	6.5	5.8586	320.0	7
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363	IC50	6.48	6.48	330.0	1
HCT-116 CHEMBL394	IC50	6.47	5.8188	340.0	8
Histone deacetylase 11 CHEMBL3310	IC50	6.4	6.2967	400.0	3
DOHH-2 CHEMBL2366181	IC50	6.35	6.315	449.0	2
TMD8 CHEMBL4296503	IC50	6.32	6.32	480.0	1
SKM-1 CHEMBL2366085	IC50	6.26	6.26	549.0	1
SU-DHL-2 CHEMBL4523560	IC50	6.25	6.25	560.0	1
CAKI-1 CHEMBL614067	IC50	6.24	6.24	570.0	1
RS4-11 CHEMBL2366159	IC50	6.22	6.22	600.0	1
MDA-MB-231 CHEMBL400	IC50	6.21	5.6533	619.0	3
786-0 CHEMBL613102	IC50	6.2	6.2	630.0	1
CCRF-CEM CHEMBL382	IC50	6.2	6.0933	630.0	3
ES-2 CHEMBL5058622	IC50	6.17	6.17	669.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.16	6.108	700.0	5
MOLT-4 CHEMBL614177	IC50	6.12	6.12	750.0	1
MV4-11 CHEMBL613835	IC50	6.11	5.77	783.0	2
Rec1 CHEMBL4483266	IC50	6.0	6.0	1010.0	1
CWR22R CHEMBL612657	IC50	5.97	5.97	1080.0	1
Jurkat CHEMBL397	IC50	5.92	5.92	1202.0	1
DU-145 CHEMBL613508	IC50	5.83	5.83	1490.0	1
PC-9 CHEMBL614102	IC50	5.77	5.77	1714.0	1
MIA PaCa-2 CHEMBL614725	IC50	5.77	5.77	1682.0	1
HepG2 CHEMBL395	IC50	5.7	5.505	2000.0	2
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	5.68	5.68	2100.0	2
NCI-H460 CHEMBL396	IC50	5.63	5.63	2340.0	1
HuT78 CHEMBL613978	IC50	5.62	5.62	2420.0	1
NCI-H441 CHEMBL1075542	IC50	5.58	5.58	2620.0	1
HeLa CHEMBL399	IC50	5.58	5.58	2623.0	1
MDA-MB-468 CHEMBL614335	IC50	5.58	5.58	2650.0	1
A549 CHEMBL392	IC50	5.55	5.1967	2790.0	3
EBC-1 CHEMBL4296411	IC50	5.54	5.54	2900.0	1
LNCaP CHEMBL612518	IC50	5.54	5.54	2890.0	1
PC-3 CHEMBL390	IC50	5.51	5.375	3091.0	2
MC-38 CHEMBL612821	IC50	5.48	5.48	3300.0	1
U-937 CHEMBL612794	IC50	5.48	5.405	3300.0	2
NCI-N87 CHEMBL614197	IC50	5.34	5.34	4515.0	1
HT-29 CHEMBL384	IC50	5.34	5.28	4570.0	2
Unchecked CHEMBL612545	IC50	5.25	5.25	5570.0	1
HEK293 CHEMBL614818	IC50	5.21	5.21	6244.0	1
SK-OV-3 CHEMBL614925	IC50	5.07	5.07	8460.0	1
MCF7 CHEMBL387	IC50	4.54	4.54	29070.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	873.76	ng.hr.mL-1	Homo sapiens
AUC	1349.0	ng.hr.mL-1	Mus musculus
AUC	3517.0	ng.hr.mL-1	Mus musculus
CL	4.98	mL.min-1.g-1	Homo sapiens
CL	5.76	mL.min-1.g-1	Canis lupus familiaris
CL	10.35	mL.min-1.g-1	Rattus norvegicus
CL	4.18	mL.min-1.g-1	Homo sapiens
CL	11.2	mL.min-1.g-1	Macaca mulatta
CL	2.76	mL.min-1.g-1	Canis lupus familiaris
CL	7.35	mL.min-1.g-1	Rattus norvegicus
CL	2.76	mL.min-1.g-1	Canis lupus familiaris
CL	1.7	mL.min-1.g-1	Homo sapiens
CL	11.2	mL.min-1.g-1	Macaca fascicularis
CL	7.35	mL.min-1.g-1	Rattus norvegicus
Cmax	312.0	nM	Homo sapiens
Cmax	3117.16	nM	Mus musculus
F	20.8	%	Mus musculus
MRT	4.2	hr	Mus musculus
T1/2	24.0	hr	Homo sapiens
T1/2	4.6	hr	Homo sapiens
T1/2	5.033	hr	Canis lupus familiaris
T1/2	3.167	hr	Rattus norvegicus
T1/2	6.267	hr	Homo sapiens
T1/2	2.05	hr	Macaca mulatta
T1/2	8.367	hr	Canis lupus familiaris
T1/2	3.167	hr	Rattus norvegicus
T1/2	16.33	hr	Canis lupus familiaris
T1/2	8.833	hr	Rattus norvegicus
T1/2	6.267	hr	Homo sapiens
T1/2	1.3	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	2.2	nM	8.66	Antiproliferative activity against human HL60 cells assessed as reduction in cel...	31938461
Histone deacetylase 1	IC50	=	9.0	nM	8.05	Inhibition of Histone Deacetylase Enzymatic Activity: The following non-trypsin ...	-
HEL	IC50	=	13.0	nM	7.89	Antiproliferative activity against human HEL cells assessed as reduction in cell...	31938461
Histone deacetylase 2	IC50	=	48.25	nM	7.32	Inhibition of human HDAC2 incubated for 10 mins followed by fluorogenic substrat...	38503167
Histone deacetylase 1	IC50	=	62.12	nM	7.21	Inhibition of recombinant human HDAC1 using HDAC substrate incubated for 30 mins...	36736154
Histone deacetylase 3	IC50	=	63.3	nM	7.2	Inhibition of human recombinant HDAC3 using Boc-Lys (acetyl)-AMC as flurogenic s...	39047608
Histone deacetylase 3	IC50	=	67.0	nM	7.17	Inhibition of HDAC3 (unknown origin)	36399875
Polyamine deacetylase HDAC10	IC50	=	78.0	nM	7.11	Inhibition of HDAC10 (unknown origin)	36399875
Histone deacetylase 3	IC50	=	82.87	nM	7.08	Inhibition of recombinant human HDAC3 using HDAC substrate incubated for 30 mins...	36736154
Histone deacetylase 2	IC50	=	93.28	nM	7.03	Inhibition of recombinant human HDAC2 using HDAC substrate incubated for 30 mins...	36736154
Histone deacetylase 1	IC50	=	93.0	nM	7.03	Inhibition of HDAC1 (unknown origin) assessed as release of fluorogenic AMC prei...	36934335
Histone deacetylase 1	IC50	=	95.0	nM	7.02	Inhibition of HDAC1 (unknown origin)	36399875
Histone deacetylase 1	IC50	=	98.7	nM	7.01	Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic s...	39047608
Polyamine deacetylase HDAC10	IC50	=	100.0	nM	7.0	Inhibition of HDAC10 (unknown origin)	37429084
Histone deacetylase 3	IC50	=	100.0	nM	7.0	Inhibition of HDAC3 (unknown origin)	37429084
Histone deacetylase 1	IC50	=	100.0	nM	7.0	Inhibition of HDAC1 (unknown origin)	37429084
Histone deacetylase 1	IC50	=	100.0	nM	7.0	Inhibition of HDAC1 (unknown origin)	32608981
Histone deacetylase 3	IC50	=	100.0	nM	7.0	Inhibition of HDAC3 (unknown origin)	32608981
Polyamine deacetylase HDAC10	IC50	=	100.0	nM	7.0	Inhibition of HDAC10 (unknown origin)	32608981
Histone deacetylase 2	IC50	=	110.0	nM	6.96	Inhibition of recombinant human C-terminal His-tagged HDAC2 expressed in baculov...	31938461

Literature References

PubMed	DOI	Target Context	# Activities
36736154	10.1016/j.ejmech.2023.115140	U-937	22
36736154	10.1016/j.ejmech.2023.115140	HL-60	22
34954594	10.1016/j.ejmech.2021.114049	ADMET	15
34995925	10.1016/j.ejmech.2021.114082	ADMET	14
31938461	10.1021/acsmedchemlett.9b00407	Nicotinamide phosphoribosyltransferase	11
30802729	10.1016/j.ejmech.2019.02.032	ADMET	6
35649291	10.1016/j.ejmech.2022.114484	HCT-116	5
36736154	10.1016/j.ejmech.2023.115140	Unchecked	3
36736154	10.1016/j.ejmech.2023.115140	Kasumi 1	3
-	10.1039/C4MD00350K	Homo sapiens	3
34954594	10.1016/j.ejmech.2021.114049	MDA-MB-231	2
-	10.1039/C4MD00350K	NON-PROTEIN TARGET	2
31938461	10.1021/acsmedchemlett.9b00407	HCT-116	2
31938461	10.1021/acsmedchemlett.9b00407	K562	2
31938461	10.1021/acsmedchemlett.9b00407	HL-60	2
31938461	10.1021/acsmedchemlett.9b00407	HEL	2
34954594	10.1016/j.ejmech.2021.114049	HCT-116	2
34954594	10.1016/j.ejmech.2021.114049	TMD8	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
34954594	10.1016/j.ejmech.2021.114049	A549	2

Data from ChEMBL 36 via Core Engine