Compound Detail

CHEMBL2103863

ABEXINOSTAT

🧪 Phase III

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🧪 Phase III

CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2103863
Name	ABEXINOSTAT
Phase	Phase III
Structure Type	MOL
InChI Key	MAUCONCHVWBMHK-UHFFFAOYSA-N

Known Names

Abexinostat CRA 024781 CRA 24781 CRA-024781 PCI 24781 PCI-24781 PZP-115891 PZP115891 S-78454 S78454

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

397.4

MW (Da)

2.42

ALogP

HBA

HBD

104.0

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

USAN Stem	-stat
USAN Year	2010

Extended Properties

Molecular Formula	C21H23N3O5
MW	397.43
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-0.99

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Histone deacetylase inhibitor	INHIBITOR	Histone deacetylase	✓	✓

Indications

Carcinoma, Renal Cell Lymphoma, Follicular Lymphoma, Large B-Cell, Diffuse Hodgkin Disease Lymphoma, Non-Hodgkin Neoplasms Sarcoma

Activity Summary

IC50 22 meas. best 8.4

Ki 12 meas. best 8.15

EC50 1 meas. best 5.07

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	8.4	7.9267	4.0	3
Histone deacetylase 1 CHEMBL325	Ki	8.15	8.075	7.0	2
Histone deacetylase 1 CHEMBL325	IC50	8.15	7.915	7.0	2
Histone deacetylase 3 CHEMBL1829	Ki	8.09	8.045	8.2	2
Histone deacetylase 3 CHEMBL1829	IC50	8.0	8.0	10.1	1
Histone deacetylase 6 CHEMBL1865	IC50	7.92	7.5933	12.0	3
Histone deacetylase 11 CHEMBL3310	IC50	7.85	7.85	14.0	1
Histone deacetylase 6 CHEMBL1865	Ki	7.77	7.735	17.0	2
Histone deacetylase 2 CHEMBL1937	Ki	7.72	7.71	19.0	2
Polyamine deacetylase HDAC10 CHEMBL5103	Ki	7.7	7.66	20.0	2
Histone deacetylase 2 CHEMBL1937	IC50	7.41	7.305	39.2	2
Histone deacetylase 5 CHEMBL2563	IC50	7.32	7.32	48.0	1
Histone deacetylase 4 CHEMBL3524	IC50	7.22	7.22	60.0	1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363	IC50	6.83	6.83	148.0	1
Histone deacetylase 9 CHEMBL4145	IC50	6.78	6.78	168.0	1
HepG2 CHEMBL395	IC50	6.68	6.68	210.0	1
Histone deacetylase 8 CHEMBL3192	Ki	6.55	6.55	280.0	2
Histone deacetylase 7 CHEMBL2716	IC50	6.46	6.46	350.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.43	6.43	370.0	1
Bel-7402 CHEMBL614279	IC50	6.43	6.43	370.0	1
Huh-7 CHEMBL614039	IC50	6.0	6.0	1010.0	1
AML12 CHEMBL5058625	IC50	5.74	5.74	1820.0	1
Trypanosoma brucei brucei CHEMBL612851	EC50	5.07	5.07	8607.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyamine deacetylase HDAC10	IC50	=	3.981	nM	8.4	Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC1...	30964290
Histone deacetylase 1	IC50	=	7.0	nM	8.15	Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as s...	37498552
Histone deacetylase 1	Ki	=	7.0	nM	8.15	Inhibition of human HDAC1	25637120
Polyamine deacetylase HDAC10	IC50	=	7.943	nM	8.1	Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected ...	30964290
Histone deacetylase 3	Ki	=	8.2	nM	8.09	Inhibition of human HDAC3	25637120
Histone deacetylase 3	Ki	=	10.0	nM	8.0	Inhibition of HDAC3 (unknown origin)	28453994
Histone deacetylase 1	Ki	=	10.0	nM	8.0	Inhibition of HDAC1 (unknown origin)	28453994
Histone deacetylase 3	IC50	=	10.1	nM	8.0	Inhibition of HDAC3 (unknown origin)	37498552
Histone deacetylase 6	IC50	=	12.0	nM	7.92	Inhibition of human HDAC6 expressed in baculovirus infected sf9 cells using p53 ...	32608981
Histone deacetylase 11	IC50	=	14.0	nM	7.85	Inhibition of human HDAC11 expressed in baculovirus infected sf9 cells using (Bo...	32608981
Histone deacetylase 6	Ki	=	17.0	nM	7.77	Inhibition of human HDAC6	25637120
Histone deacetylase 2	Ki	=	19.0	nM	7.72	Inhibition of human HDAC2	25637120
Histone deacetylase 6	IC50	=	19.1	nM	7.72	Inhibition of HDAC6 (unknown origin)	37498552
Histone deacetylase 2	Ki	=	20.0	nM	7.7	Inhibition of HDAC2 (unknown origin)	28453994
Histone deacetylase 6	Ki	=	20.0	nM	7.7	Inhibition of HDAC6 (unknown origin)	28453994
Polyamine deacetylase HDAC10	Ki	=	20.0	nM	7.7	Inhibition of HDAC10 (unknown origin)	28453994
Histone deacetylase 1	IC50	=	21.0	nM	7.68	Inhibition of human HDAC1 expressed in baculovirus infected sf9 cells using p53 ...	32608981
Polyamine deacetylase HDAC10	Ki	=	24.0	nM	7.62	Inhibition of human HDAC10	25637120
Histone deacetylase 2	IC50	=	39.2	nM	7.41	Inhibition of HDAC2 (unknown origin)	37498552
Histone deacetylase 5	IC50	=	48.0	nM	7.32	Inhibition of human HDAC5 expressed in baculovirus infected sf9 cells using (Boc...	32608981

Literature References

PubMed	DOI	Target Context	# Activities
28218840	10.1021/acs.jmedchem.6b01507	Leukotriene A-4 hydrolase	5
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
33691794	10.1186/s13148-021-01037-1	A549	4
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
30964290	10.1021/acs.jmedchem.8b01936	Polyamine deacetylase HDAC10	2
-	10.6019/CHEMBL5096127	Schistosoma mansoni	2
28453994	10.1016/j.ejmech.2017.04.013	Histone deacetylase 3	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
28453994	10.1016/j.ejmech.2017.04.013	Polyamine deacetylase HDAC10	1
28453994	10.1016/j.ejmech.2017.04.013	Histone deacetylase 8	1
28453994	10.1016/j.ejmech.2017.04.013	Histone deacetylase 6	1
25637120	10.1016/j.bmc.2014.12.066	Histone deacetylase 3	1
28453994	10.1016/j.ejmech.2017.04.013	Histone deacetylase 1	1
25637120	10.1016/j.bmc.2014.12.066	Polyamine deacetylase HDAC10	1
25637120	10.1016/j.bmc.2014.12.066	Histone deacetylase 6	1
25637120	10.1016/j.bmc.2014.12.066	Histone deacetylase 8	1
25637120	10.1016/j.bmc.2014.12.066	Trypanosoma brucei brucei	1
25637120	10.1016/j.bmc.2014.12.066	Histone deacetylase 1	1

Data from ChEMBL 36 via Core Engine