Compound Detail

CHEMBL3717691

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CC(C)(Nc1cccc(S(N)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3717691
Phase	Preclinical
Structure Type	MOL
InChI Key	FMUUGBFOPCVEBP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.5

MW (Da)

3.67

ALogP

HBA

HBD

142.9

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK3/Cyclin E CHEMBL3038471	IC50	8.23	8.23	5.9	1
Beta-adrenergic receptor kinase 1 CHEMBL4079	IC50	8.03	8.03	9.3	1
Aurora kinase A CHEMBL4722	IC50	7.85	7.85	14.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	7.82	7.82	15.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	7.7	7.7	20.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.7	6.1875	200.0	4
NCI-H460 CHEMBL396	IC50	6.4	6.4	400.0	1
MDA-MB-231 CHEMBL400	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK3/Cyclin E	IC50	=	5.9	nM	8.23	Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge...	-
Beta-adrenergic receptor kinase 1	IC50	=	9.3	nM	8.03	Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate...	-
Aurora kinase A	IC50	=	14.0	nM	7.85	Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr...	-
Cyclin-dependent kinase 2/cyclin E1	IC50	=	15.0	nM	7.82	Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge...	-
Cyclin-dependent kinase 1/cyclin B1	IC50	=	20.0	nM	7.7	Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge...	-
NON-PROTEIN TARGET	IC50	=	200.0	nM	6.7	Antiproliferative activity against human SW620 cells assessed as inhibition of c...	-
NON-PROTEIN TARGET	IC50	=	400.0	nM	6.4	Antiproliferative activity against human DU145 cells assessed as inhibition of c...	-
NCI-H460	IC50	=	400.0	nM	6.4	Antiproliferative activity against human NCI-H460 cells assessed as inhibition o...	-
NON-PROTEIN TARGET	IC50	=	900.0	nM	6.05	Antiproliferative activity against human IGROV1 cells assessed as inhibition of ...	-
MDA-MB-231	IC50	=	2100.0	nM	5.68	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	-
NON-PROTEIN TARGET	IC50	=	2500.0	nM	5.6	Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o...	-

Data from ChEMBL 36 via Core Engine