Compound Detail

CHEMBL5722954

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COc1ccccc1-c1cc(Nc2cccc(NS(C)(=O)=O)c2)ncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5722954
Phase	Preclinical
Structure Type	MOL
InChI Key	GZMVECPBSUHMMJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

3.27

ALogP

HBA

HBD

93.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 7.36

Kd 3 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK9/cyclin T1 CHEMBL2111389	Kd	7.48	7.48	33.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	7.36	7.36	44.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	IC50	6.09	6.09	820.0	1
Unchecked CHEMBL612545	Kd	5.99	5.99	1014.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	5.84	5.84	1460.0	1
Unchecked CHEMBL612545	IC50	5.61	5.61	2441.0	1
Tyrosine-protein kinase ABL2 CHEMBL4014	IC50	5.44	5.44	3640.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	5.26	5.26	5513.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	5.03	5.03	9242.0	1
CDK7/Cyclin H/MNAT1 CHEMBL3038473	Kd	4.8	4.8	15990.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK9/cyclin T1	Kd	=	33.0	nM	7.48	Displacement of kinase tracer 236 from CDK9/Cyclin T1 (unknown origin) assessed ...	24102143
CDK9/cyclin T1	IC50	=	44.0	nM	7.36	Inhibition of CDK9/Cyclin T1 (unknown origin) using ULight MBP peptide as substr...	24102143
Mitogen-activated protein kinase kinase kinase kinase 4	IC50	=	820.0	nM	6.09	Inhibition of MAP4K4 (unknown origin) incubated for 120 mins in presence of 33P-...	24102143
Unchecked	Kd	=	1014.0	nM	5.99	Displacement of kinase tracer 236 from CDK2/Cyclin A (unknown origin) assessed a...	24102143
Glycogen synthase kinase-3 alpha	IC50	=	1460.0	nM	5.84	Inhibition of GSK3A (unknown origin) incubated for 120 mins in presence of 33P-A...	24102143
Unchecked	IC50	=	2441.0	nM	5.61	Inhibition of CDK2/Cyclin A (unknown origin) using ULight MBP peptide as substra...	24102143
Tyrosine-protein kinase ABL2	IC50	=	3640.0	nM	5.44	Inhibition of ABL2 (unknown origin) incubated for 120 mins in presence of 33P-AT...	24102143
Cyclin-dependent kinase 1/cyclin B1	IC50	=	5513.0	nM	5.26	Inhibition of CDK1/Cyclin B1 (unknown origin) using ULight MBP peptide as substr...	24102143
Cyclin-dependent kinase 4/cyclin D1	IC50	=	9242.0	nM	5.03	Inhibition of CDK4/Cyclin D1 (unknown origin) using ULight MBP peptide as substr...	24102143
CDK7/Cyclin H/MNAT1	Kd	=	15990.0	nM	4.8	Displacement of kinase tracer 236 from CDK7/Cyclin H/MAT1 (unknown origin) asses...	24102143

PubMed	DOI	Target Context	# Activities
24102143	10.1111/bph.12408	Unchecked	1318
24102143	10.1111/bph.12408	Cyclin-dependent kinase 9	27
24102143	10.1111/bph.12408	HeLa	5
24102143	10.1111/bph.12408	A549	4
24102143	10.1111/bph.12408	CDK9/cyclin T1	3
24102143	10.1111/bph.12408	CDK7/Cyclin H/MNAT1	2
24102143	10.1111/bph.12408	Glycogen synthase kinase-3 alpha	2
24102143	10.1111/bph.12408	Mitogen-activated protein kinase kinase kinase kinase 4	2
24102143	10.1111/bph.12408	Tyrosine-protein kinase ABL2	2
24102143	10.1111/bph.12408	THP-1	2
24102143	10.1111/bph.12408	Cyclin-dependent kinase 1/cyclin B1	1
24102143	10.1111/bph.12408	Cyclin-dependent kinase 4/cyclin D1	1
24102143	10.1111/bph.12408	CDK6/cyclin D3	1
24102143	10.1111/bph.12408	Calcium/calmodulin-dependent protein kinase type IV	1
24102143	10.1111/bph.12408	HCT 116 TP53(-/-)	1
24102143	10.1111/bph.12408	MCF7	1

Data from ChEMBL 36 via Core Engine