Compound Detail

CHEMBL97313

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CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccc(S(=O)(=O)F)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL97313
Phase	Preclinical
Structure Type	MOL
InChI Key	UHUCUIUNKNVIKF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

3.10

ALogP

HBA

HBD

114.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.37

IC50 1 meas. best 5.94

Kd 1 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1809	Ki	7.37	7.335	42.5	2
Dihydrofolate reductase CHEMBL1809	IC50	5.94	5.94	1150.0	1
Dihydrofolate reductase CHEMBL1809	Kd	5.16	5.16	6930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	42.5	nM	7.37	Competitive inhibition of Escherichia coli DHFR by Lineweaver-Burk plot analysis...	26414808
Dihydrofolate reductase	Ki	=	49.7	nM	7.3	Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morr...	26414808
Dihydrofolate reductase	IC50	=	1150.0	nM	5.94	Inhibition of Escherichia coli DHFR assessed as NADP formation	26414808
Dihydrofolate reductase	Kd	=	6930.0	nM	5.16	Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter ...	26414808

PubMed	DOI	Target Context	# Activities
26414808	10.1016/j.ejmech.2015.08.021	Dihydrofolate reductase	8
1895302	10.1021/jm00113a022	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine