Compound Detail

CHEMBL5598054

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N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)NO)cc5)c4)ncc3Cl)n2)CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5598054
Phase	Preclinical
Structure Type	MOL
InChI Key	NBTIJTDAEXPUCZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

559.0

MW (Da)

4.64

ALogP

HBA

HBD

150.0

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 12 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 9 CHEMBL3116	IC50	7.21	7.21	61.2	1
Histone deacetylase 3 CHEMBL1829	IC50	6.43	6.43	371.5	1
MV4-11 CHEMBL613835	IC50	6.36	6.36	440.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.01	6.01	981.0	1
CESS CHEMBL2366361	IC50	5.99	5.99	1020.0	1
Histone deacetylase 4 CHEMBL3524	IC50	5.97	5.97	1075.5	1
Histone deacetylase 6 CHEMBL1865	IC50	5.74	5.74	1801.0	1
Rec1 CHEMBL4483266	IC50	5.36	5.36	4420.0	1
PC-9 CHEMBL614102	IC50	5.36	5.36	4400.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.2	5.2	6303.0	1
HT-29 CHEMBL384	IC50	5.12	5.12	7620.0	1
KG-1 CHEMBL612264	IC50	5.1	5.1	7900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 9	IC50	=	61.2	nM	7.21	Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu...	39178382
Histone deacetylase 3	IC50	=	371.5	nM	6.43	Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su...	39178382
MV4-11	IC50	=	440.0	nM	6.36	Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by ce...	39178382
Histone deacetylase 1	IC50	=	981.0	nM	6.01	Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su...	39178382
CESS	IC50	=	1020.0	nM	5.99	Antiproliferative activity against human CESS cells incubated for 72 hrs by cell...	39178382
Histone deacetylase 4	IC50	=	1075.5	nM	5.97	Inhibition of human recombinant HDAC4 using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate...	39178382
Histone deacetylase 6	IC50	=	1801.0	nM	5.74	Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate...	39178382
Rec1	IC50	=	4420.0	nM	5.36	Antiproliferative activity against human REC1 cells incubated for 72 hrs by cell...	39178382
PC-9	IC50	=	4400.0	nM	5.36	Antiproliferative activity against human PC-9 cells incubated for 72 hrs by cell...	39178382
Cyclin-dependent kinase 2	IC50	=	6303.0	nM	5.2	Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incu...	39178382
HT-29	IC50	=	7620.0	nM	5.12	Antiproliferative activity against human HT-29 cells incubated for 72 hrs by cel...	39178382
KG-1	IC50	=	7900.0	nM	5.1	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