Compound Detail

CHEMBL1165306

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COC(=O)c1ccc(COc2cc(NCc3ccc4nc(N)nc(N)c4c3)ccc2OC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1165306
Phase	Preclinical
Structure Type	MOL
InChI Key	BYCSTMIHRAHFHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.5

MW (Da)

3.78

ALogP

HBA

HBD

134.6

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.24

Ki 2 meas. best 8.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1163130	Ki	8.48	8.48	3.3	1
Dihydrofolate reductase CHEMBL202	Ki	7.61	7.61	24.5	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1163130	IC50	7.24	7.24	57.5	1
Dihydrofolate reductase CHEMBL202	IC50	6.76	6.76	174.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	3.3	nM	8.48	Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay	20452776
Dihydrofolate reductase	Ki	=	24.5	nM	7.61	Inhibition of human DHFR by spectrophotometric assay	20452776
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	57.5	nM	7.24	Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay	20452776
Dihydrofolate reductase	IC50	=	174.6	nM	6.76	Inhibition of human DHFR by spectrophotometric assay	20452776

PubMed	DOI	Target Context	# Activities
20452776	10.1016/j.bmc.2010.04.020	Bifunctional dihydrofolate reductase-thymidylate synthase	2
20452776	10.1016/j.bmc.2010.04.020	Dihydrofolate reductase	2
20452776	10.1016/j.bmc.2010.04.020	Unchecked	2

Data from ChEMBL 36 via Core Engine