Compound Detail

CHEMBL5597396

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O=C(CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5597396
Phase	Preclinical
Structure Type	MOL
InChI Key	KLHSJLSXMSEODL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.9

MW (Da)

3.45

ALogP

HBA

HBD

122.3

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 12 meas. best 7.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.18	7.18	65.6	1
Histone deacetylase 3 CHEMBL1829	IC50	6.87	6.87	136.4	1
Histone deacetylase 1 CHEMBL325	IC50	6.38	6.38	418.2	1
MV4-11 CHEMBL613835	IC50	6.26	6.26	550.0	1
Cyclin-dependent kinase 7 CHEMBL3055	IC50	6.25	6.25	566.0	1
Cyclin-dependent kinase 9 CHEMBL3116	IC50	6.14	6.14	716.9	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.8	5.8	1587.0	1
Rec1 CHEMBL4483266	IC50	5.26	5.26	5510.0	1
CESS CHEMBL2366361	IC50	5.1	5.1	8000.0	1
PC-9 CHEMBL614102	IC50	5.04	5.04	9120.0	1
HT-29 CHEMBL384	IC50	4.88	4.88	13230.0	1
KG-1 CHEMBL612264	IC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	65.6	nM	7.18	Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate...	39178382
Histone deacetylase 3	IC50	=	136.4	nM	6.87	Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su...	39178382
Histone deacetylase 1	IC50	=	418.2	nM	6.38	Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su...	39178382
MV4-11	IC50	=	550.0	nM	6.26	Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by ce...	39178382
Cyclin-dependent kinase 7	IC50	=	566.0	nM	6.25	Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incu...	39178382
Cyclin-dependent kinase 9	IC50	=	716.9	nM	6.14	Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu...	39178382
Cyclin-dependent kinase 2	IC50	=	1587.0	nM	5.8	Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incu...	39178382
Rec1	IC50	=	5510.0	nM	5.26	Antiproliferative activity against human REC1 cells incubated for 72 hrs by cell...	39178382
CESS	IC50	=	8000.0	nM	5.1	Antiproliferative activity against human CESS cells incubated for 72 hrs by cell...	39178382
PC-9	IC50	=	9120.0	nM	5.04	Antiproliferative activity against human PC-9 cells incubated for 72 hrs by cell...	39178382
HT-29	IC50	=	13230.0	nM	4.88	Antiproliferative activity against human HT-29 cells incubated for 72 hrs by cel...	39178382
KG-1	IC50	=	18000.0	nM	4.75	Antiproliferative activity against human KG-1 cells incubated for 72 hrs by cell...	39178382

PubMed	DOI	Target Context	# Activities
39178382	10.1021/acs.jmedchem.4c00837	Cyclin-dependent kinase 9	1
39178382	10.1021/acs.jmedchem.4c00837	Histone deacetylase 1	1
39178382	10.1021/acs.jmedchem.4c00837	Histone deacetylase 3	1
39178382	10.1021/acs.jmedchem.4c00837	Histone deacetylase 6	1
39178382	10.1021/acs.jmedchem.4c00837	Cyclin-dependent kinase 2	1
39178382	10.1021/acs.jmedchem.4c00837	Cyclin-dependent kinase 7	1
39178382	10.1021/acs.jmedchem.4c00837	Histone deacetylase 4	1
39178382	10.1021/acs.jmedchem.4c00837	MV4-11	1
39178382	10.1021/acs.jmedchem.4c00837	CESS	1
39178382	10.1021/acs.jmedchem.4c00837	Rec1	1
39178382	10.1021/acs.jmedchem.4c00837	KG-1	1
39178382	10.1021/acs.jmedchem.4c00837	PC-9	1
39178382	10.1021/acs.jmedchem.4c00837	HT-29	1
39178382	10.1021/acs.jmedchem.4c00837	A549	1
39178382	10.1021/acs.jmedchem.4c00837	ZR-75-1	1

Data from ChEMBL 36 via Core Engine