Compound Detail

CHEMBL5598550

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N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCCC(=O)NO)c4)ncc3Cl)n2)CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5598550
Phase	Preclinical
Structure Type	MOL
InChI Key	ODCJFPOGXDCLCK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

553.1

MW (Da)

4.93

ALogP

HBA

HBD

150.0

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 12 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.4	7.4	40.0	1
Cyclin-dependent kinase 9 CHEMBL3116	IC50	7.19	7.19	65.0	1
Histone deacetylase 3 CHEMBL1829	IC50	6.44	6.44	361.4	1
Histone deacetylase 1 CHEMBL325	IC50	5.94	5.94	1152.0	1
MV4-11 CHEMBL613835	IC50	5.64	5.64	2300.0	1
CESS CHEMBL2366361	IC50	5.4	5.4	4010.0	1
Histone deacetylase 4 CHEMBL3524	IC50	5.36	5.36	4397.0	1
PC-9 CHEMBL614102	IC50	5.18	5.18	6550.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.05	5.05	8970.0	1
Rec1 CHEMBL4483266	IC50	5.03	5.03	9360.0	1
HT-29 CHEMBL384	IC50	4.89	4.89	12990.0	1
KG-1 CHEMBL612264	IC50	4.75	4.75	17860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	40.0	nM	7.4	Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate...	39178382
Cyclin-dependent kinase 9	IC50	=	65.0	nM	7.19	Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu...	39178382
Histone deacetylase 3	IC50	=	361.4	nM	6.44	Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su...	39178382
Histone deacetylase 1	IC50	=	1152.0	nM	5.94	Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su...	39178382
MV4-11	IC50	=	2300.0	nM	5.64	Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by ce...	39178382
CESS	IC50	=	4010.0	nM	5.4	Antiproliferative activity against human CESS cells incubated for 72 hrs by cell...	39178382
Histone deacetylase 4	IC50	=	4397.0	nM	5.36	Inhibition of human recombinant HDAC4 using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate...	39178382
PC-9	IC50	=	6550.0	nM	5.18	Antiproliferative activity against human PC-9 cells incubated for 72 hrs by cell...	39178382
Cyclin-dependent kinase 2	IC50	=	8970.0	nM	5.05	Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incu...	39178382
Rec1	IC50	=	9360.0	nM	5.03	Antiproliferative activity against human REC1 cells incubated for 72 hrs by cell...	39178382
HT-29	IC50	=	12990.0	nM	4.89	Antiproliferative activity against human HT-29 cells incubated for 72 hrs by cel...	39178382
KG-1	IC50	=	17860.0	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	MV4-11	13
39178382	10.1021/acs.jmedchem.4c00837	Unchecked	2
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	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