Compound Detail

CHEMBL97567

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CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCCCc2ccc(S(=O)(=O)F)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL97567
Phase	Preclinical
Structure Type	MOL
InChI Key	VNYWLJDMMFVHSV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.6

MW (Da)

3.88

ALogP

HBA

HBD

114.1

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.03

IC50 1 meas. best 5.74

Kd 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1809	Kd	8.0	8.0	10.0	1
Dihydrofolate reductase CHEMBL1809	Ki	7.03	7.015	92.6	2
Dihydrofolate reductase CHEMBL1809	IC50	5.74	5.74	1840.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Kd	=	10.0	nM	8.0	Binding affinity to Escherichia coli DHFR at 10 uM using spyro orange reporter d...	26414808
Dihydrofolate reductase	Ki	=	92.6	nM	7.03	Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morr...	26414808
Dihydrofolate reductase	Ki	=	100.9	nM	7.0	Competitive inhibition of Escherichia coli DHFR by Lineweaver-Burk plot analysis...	26414808
Dihydrofolate reductase	IC50	=	1840.0	nM	5.74	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	8
1895302	10.1021/jm00113a022	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine