Compound Detail

CHEMBL5598317

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O=C(CCCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5598317
Phase	Preclinical
Structure Type	MOL
InChI Key	XQCBTNFRVPULKC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.9

MW (Da)

3.84

ALogP

HBA

HBD

122.3

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 12 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 3 CHEMBL1829	IC50	7.42	7.42	37.7	1
Histone deacetylase 6 CHEMBL1865	IC50	7.26	7.26	54.3	1
Histone deacetylase 1 CHEMBL325	IC50	6.88	6.88	133.5	1
MV4-11 CHEMBL613835	IC50	6.5	6.5	320.0	1
Cyclin-dependent kinase 9 CHEMBL3116	IC50	6.16	6.16	686.8	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.77	5.77	1711.0	1
Rec1 CHEMBL4483266	IC50	5.64	5.64	2300.0	1
Cyclin-dependent kinase 7 CHEMBL3055	IC50	5.55	5.55	2805.0	1
CESS CHEMBL2366361	IC50	5.46	5.46	3510.0	1
PC-9 CHEMBL614102	IC50	5.42	5.42	3770.0	1
HT-29 CHEMBL384	IC50	5.12	5.12	7670.0	1
KG-1 CHEMBL612264	IC50	4.92	4.92	12170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 3	IC50	=	37.7	nM	7.42	Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su...	39178382
Histone deacetylase 6	IC50	=	54.3	nM	7.26	Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate...	39178382
Histone deacetylase 1	IC50	=	133.5	nM	6.88	Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su...	39178382
MV4-11	IC50	=	320.0	nM	6.5	Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by ce...	39178382
Cyclin-dependent kinase 9	IC50	=	686.8	nM	6.16	Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu...	39178382
Cyclin-dependent kinase 2	IC50	=	1711.0	nM	5.77	Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incu...	39178382
Rec1	IC50	=	2300.0	nM	5.64	Antiproliferative activity against human REC1 cells incubated for 72 hrs by cell...	39178382
Cyclin-dependent kinase 7	IC50	=	2805.0	nM	5.55	Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incu...	39178382
CESS	IC50	=	3510.0	nM	5.46	Antiproliferative activity against human CESS cells incubated for 72 hrs by cell...	39178382
PC-9	IC50	=	3770.0	nM	5.42	Antiproliferative activity against human PC-9 cells incubated for 72 hrs by cell...	39178382
HT-29	IC50	=	7670.0	nM	5.12	Antiproliferative activity against human HT-29 cells incubated for 72 hrs by cel...	39178382
KG-1	IC50	=	12170.0	nM	4.92	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