Compound Detail

CHEMBL316611

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CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)Nc2ccc(S(=O)(=O)F)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL316611
Phase	Preclinical
Structure Type	MOL
InChI Key	IHTRXNSHXJVZTC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.4

MW (Da)

1.78

ALogP

HBA

HBD

143.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 5.54

IC50 1 meas. best 4.2

Kd 1 meas. best 6.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1809	Kd	6.14	6.14	730.0	1
Dihydrofolate reductase CHEMBL1809	Ki	5.54	5.48	2890.0	2
Dihydrofolate reductase CHEMBL1809	IC50	4.2	4.2	62830.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Kd	=	730.0	nM	6.14	Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter ...	26414808
Dihydrofolate reductase	Ki	=	2890.0	nM	5.54	Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morr...	26414808
Dihydrofolate reductase	Ki	=	3816.0	nM	5.42	Competitive inhibition of Escherichia coli DHFR by Lineweaver-Burk plot analysis...	26414808
Dihydrofolate reductase	IC50	=	62830.0	nM	4.2	Inhibition of Escherichia coli DHFR assessed as NADP formation	26414808

PubMed	DOI	Target Context	# Activities
26414808	10.1016/j.ejmech.2015.08.021	Dihydrofolate reductase	7
1895302	10.1021/jm00113a022	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine