Compound Detail

CHEMBL96051

SCRIPTAID

Enter ChEMBL ID:

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

O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL96051
Name	SCRIPTAID
Phase	Preclinical
Structure Type	MOL
InChI Key	JTDYUFSDZATMKU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

326.4

MW (Da)

2.50

ALogP

HBA

HBD

86.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H18N2O4
MW	326.35
Aromatic Rings	2
Heavy Atoms	24
NP-Likeness	-0.51

Activity Summary

IC50 36 meas. best 8.54

Ki 9 meas. best 9.6

EC50 2 meas. best 6.79

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	Ki	9.6	9.6	0.2	1
Histone deacetylase 1 CHEMBL325	Ki	8.82	8.82	1.5	1
Histone deacetylase 2 CHEMBL1937	Ki	8.66	8.66	2.2	1
Histone deacetylase 6 CHEMBL1865	IC50	8.54	8.09	2.9	5
Histone deacetylase 3 CHEMBL1829	Ki	8.39	8.39	4.1	1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363	IC50	8.17	7.3	6.8	2
Histone deacetylase 8 CHEMBL3192	IC50	7.82	6.266	15.0	5
Toxoplasma gondii CHEMBL612888	IC50	7.41	7.41	39.0	2
Histone deacetylase 1 CHEMBL325	IC50	7.15	6.4575	71.0	4
Histone deacetylase 3 CHEMBL1829	IC50	7.0	6.61	100.0	2
Histone deacetylase 8 CHEMBL3192	Ki	6.98	6.98	105.0	1
Plasmodium falciparum CHEMBL364	EC50	6.79	6.52	164.0	2
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	6.52	6.52	300.0	1
Histone deacetylase 5 CHEMBL2563	IC50	6.52	6.52	300.0	1
Histone deacetylase 4 CHEMBL3524	IC50	6.52	6.52	300.0	1
Histone deacetylase 11 CHEMBL3310	IC50	6.44	5.415	360.0	4
Kasumi 1 CHEMBL613988	IC50	6.31	6.31	490.0	1
Histone deacetylase CHEMBL2093865	IC50	6.25	6.25	560.0	1
Histone deacetylase 9 CHEMBL4145	IC50	6.16	6.16	700.0	1
Histone deacetylase 2 CHEMBL1937	IC50	6.16	6.16	700.0	1
Unchecked CHEMBL612545	IC50	6.0	6.0	1000.0	1
Histone deacetylase 5 CHEMBL2563	Ki	6.0	6.0	1000.0	1
Histone deacetylase 8 CHEMBL3797017	IC50	5.75	5.75	1770.0	1
Histone deacetylase 7 CHEMBL2716	IC50	5.68	5.68	2100.0	1
Histone deacetylase 7 CHEMBL2716	Ki	5.65	5.65	2250.0	1
Leukotriene A-4 hydrolase CHEMBL4618	IC50	5.36	5.36	4400.0	1
Jurkat CHEMBL397	IC50	5.21	5.21	6100.0	1
Histone deacetylase 4 CHEMBL3524	Ki	5.12	5.12	7500.0	1
Histone deacetylase 9 CHEMBL4145	Ki	5.1	5.1	8000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	Ki	=	0.25	nM	9.6	Inhibition of human HDAC6	20139990
Histone deacetylase 1	Ki	=	1.5	nM	8.82	Inhibition of human HDAC1	20139990
Histone deacetylase 2	Ki	=	2.2	nM	8.66	Inhibition of human HDAC2	20139990
Histone deacetylase 6	IC50	=	2.9	nM	8.54	Inhibition of human KDAC6 expressed in baculovirus expression system using FITC-...	28259528
Histone deacetylase 3	Ki	=	4.1	nM	8.39	Inhibition of human HDAC3	20139990
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)	IC50	=	6.8	nM	8.17	Inhibition of full length human C-terminal His-tagged KDAC3/N-terminal GST-tagge...	28259528
Histone deacetylase 6	IC50	=	8.574	nM	8.07	Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi...	-
Histone deacetylase 6	IC50	=	10.0	nM	8.0	Inhibition of HDAC6 by in vitro deacetylation assay	19966789
Histone deacetylase 6	IC50	=	12.0	nM	7.92	Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues)...	30448419
Histone deacetylase 6	IC50	=	12.0	nM	7.92	Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fl...	30448419
Histone deacetylase 8	IC50	=	15.0	nM	7.82	Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate incubated...	37429084
Toxoplasma gondii	IC50	=	39.0	nM	7.41	Antiparasitic activity against Toxoplasma gondii RH tachyzoites infected in huma...	34894691
Toxoplasma gondii	IC50	=	39.0	nM	7.41	Antiparasitic activity against tachyzoite stage of Toxoplasma gondii	28241112
Histone deacetylase 1	IC50	=	71.0	nM	7.15	Inhibition of full length human C-terminal FLAG/His-tagged KDAC1 expressed in ba...	28259528
Histone deacetylase 3	IC50	=	100.0	nM	7.0	Inhibition of HDAC3 by in vitro deacetylation assay	19966789
Histone deacetylase 8	Ki	=	105.0	nM	6.98	Activity of human HDAC8	20139990
Plasmodium falciparum	EC50	=	164.0	nM	6.79	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Histone deacetylase 1	IC50	=	200.0	nM	6.7	Inhibition of HDAC1 by in vitro deacetylation assay	19966789
Histone deacetylase 4	IC50	=	300.0	nM	6.52	Inhibition of HDAC4 by in vitro deacetylation assay	19966789
Histone deacetylase 5	IC50	=	300.0	nM	6.52	Inhibition of HDAC5 by in vitro deacetylation assay	19966789

Literature References

PubMed	DOI	Target Context	# Activities
19966789	10.1038/nchembio.275	Histone deacetylase 7	6
19966789	10.1038/nchembio.275	Histone deacetylase	6
28218840	10.1021/acs.jmedchem.6b01507	Leukotriene A-4 hydrolase	5
30448419	10.1016/j.ejmech.2018.11.020	Unchecked	5
29259737	10.1021/acsmedchemlett.7b00289	Histone deacetylase	5
33691794	10.1186/s13148-021-01037-1	A549	4
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
29259737	10.1021/acsmedchemlett.7b00289	A549	3
29259737	10.1021/acsmedchemlett.7b00289	HCT-116	3
29259737	10.1021/acsmedchemlett.7b00289	quadruplex DNA	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL5096127	Schistosoma mansoni	2
29259737	10.1021/acsmedchemlett.7b00289	dsDNA	2
20485428	10.1038/nature09099	Plasmodium falciparum	2
30448419	10.1016/j.ejmech.2018.11.020	Histone deacetylase 6	2
28259528	10.1016/j.bmc.2017.02.020	Histone deacetylase 8	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
14684344	10.1016/j.bmcl.2003.08.083	Histone deacetylase 1	1
20139990	10.1038/nchembio.313	Histone deacetylase 7	1
20139990	10.1038/nchembio.313	Histone deacetylase 1	1

Data from ChEMBL 36 via Core Engine