Compound Detail

CHEMBL5199007

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O=C(CCCCCCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cccc3ccccc13)CC2)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5199007
Phase	Preclinical
Structure Type	MOL
InChI Key	WODPQZOZWZAOTM-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

494.6

MW (Da)

4.37

ALogP

HBA

HBD

120.4

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H30N4O4S
MW	494.62
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-1.21

Activity Summary

IC50 16 meas. best 8.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 3 CHEMBL1829	IC50	8.85	8.85	1.4	1
Histone deacetylase 6 CHEMBL1865	IC50	8.85	8.595	1.4	2
Histone deacetylase 2 CHEMBL1937	IC50	8.85	8.85	1.4	1
Histone deacetylase 1 CHEMBL325	IC50	8.85	8.85	1.4	2
HGC-27 CHEMBL1075463	IC50	5.91	5.91	1220.0	1
HL-60 CHEMBL383	IC50	5.91	5.91	1220.0	1
A549 CHEMBL392	IC50	5.91	5.865	1220.0	2
HepG2 CHEMBL395	IC50	5.91	5.91	1220.0	1
KYSE-30 CHEMBL4513130	IC50	5.91	5.91	1220.0	1
TPC1 CHEMBL613836	IC50	5.91	5.91	1220.0	1
Raji CHEMBL614628	IC50	5.91	5.91	1220.0	1
Unchecked CHEMBL612545	IC50	4.61	4.61	24360.0	1
H9c2 CHEMBL614576	IC50	4.36	4.36	43750.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	1.4	nM	8.85	Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence based...	34775332
Histone deacetylase 1	IC50	=	1.4	nM	8.85	Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence based...	37875056
Histone deacetylase 2	IC50	=	1.4	nM	8.85	Inhibition of HDAC2 (unknown origin) incubated for 30 mins by fluorescence based...	37875056
Histone deacetylase 3	IC50	=	1.4	nM	8.85	Inhibition of HDAC3 (unknown origin) incubated for 30 mins by fluorescence based...	37875056
Histone deacetylase 6	IC50	=	1.4	nM	8.85	Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence based...	37875056
Histone deacetylase 6	IC50	=	4.6	nM	8.34	Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence based...	34775332
HepG2	IC50	=	1220.0	nM	5.91	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	37875056
A549	IC50	=	1220.0	nM	5.91	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	37875056
KYSE-30	IC50	=	1220.0	nM	5.91	Antiproliferative activity against human KYSE-30 cells assessed as inhibition of...	37875056
TPC1	IC50	=	1220.0	nM	5.91	Antiproliferative activity against human TPC1 cells assessed as inhibition of ce...	37875056
HGC-27	IC50	=	1220.0	nM	5.91	Antiproliferative activity against human HGC-27 cells assessed as inhibition of ...	37875056
Raji	IC50	=	1220.0	nM	5.91	Antiproliferative activity against human Raji cells assessed as inhibition of ce...	37875056
HL-60	IC50	=	1220.0	nM	5.91	Antiproliferative activity against human HL-60 cells assessed as inhibition of c...	37875056
A549	IC50	=	1500.0	nM	5.82	Antitumor activity against human A549 cells xenografted in zebrafish model asses...	37875056
Unchecked	IC50	=	24360.0	nM	4.61	Cytotoxicity against human CCC-HEL-1 cells assessed as inhibition of cell growth...	37875056
H9c2	IC50	=	43750.0	nM	4.36	Cytotoxicity against rat H9c2 cells assessed as inhibition of cell growth incuba...	37875056

Literature References

PubMed	DOI	Target Context	# Activities
37875056	10.1016/j.ejmech.2023.115879	A549	2
34775332	10.1016/j.ejmech.2021.113946	Histone deacetylase 6	1
34775332	10.1016/j.ejmech.2021.113946	Histone deacetylase 1	1
37875056	10.1016/j.ejmech.2023.115879	HepG2	1
37875056	10.1016/j.ejmech.2023.115879	KYSE-30	1
37875056	10.1016/j.ejmech.2023.115879	TPC1	1
37875056	10.1016/j.ejmech.2023.115879	HGC-27	1
37875056	10.1016/j.ejmech.2023.115879	Raji	1
37875056	10.1016/j.ejmech.2023.115879	HL-60	1
37875056	10.1016/j.ejmech.2023.115879	Unchecked	1
37875056	10.1016/j.ejmech.2023.115879	H9c2	1
37875056	10.1016/j.ejmech.2023.115879	Histone deacetylase 1	1
37875056	10.1016/j.ejmech.2023.115879	Histone deacetylase 2	1
37875056	10.1016/j.ejmech.2023.115879	Histone deacetylase 3	1
37875056	10.1016/j.ejmech.2023.115879	Histone deacetylase 6	1

Data from ChEMBL 36 via Core Engine