Compound Detail

CHEMBL1164279

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COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OCCCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1164279
Phase	Preclinical
Structure Type	MOL
InChI Key	HRLJXDNIMDPPNN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.4

MW (Da)

2.66

ALogP

HBA

HBD

145.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.21

Ki 2 meas. best 8.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1163130	Ki	8.44	8.44	3.6	1
Dihydrofolate reductase CHEMBL202	Ki	7.3	7.3	49.8	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1163130	IC50	7.21	7.21	61.0	1
Dihydrofolate reductase CHEMBL202	IC50	6.45	6.45	356.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	3.6	nM	8.44	Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay	20452776
Dihydrofolate reductase	Ki	=	49.8	nM	7.3	Inhibition of human DHFR by spectrophotometric assay	20452776
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	61.0	nM	7.21	Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay	20452776
Dihydrofolate reductase	IC50	=	356.6	nM	6.45	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