Compound Detail

CHEMBL1165305

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COC(=O)CCCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1165305
Phase	Preclinical
Structure Type	MOL
InChI Key	YRXPCPGTMSVNEK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

3.14

ALogP

HBA

HBD

134.6

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.57

Ki 2 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1163130	Ki	8.8	8.8	1.6	1
Dihydrofolate reductase CHEMBL202	Ki	7.89	7.89	13.0	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1163130	IC50	7.57	7.57	27.0	1
Dihydrofolate reductase CHEMBL202	IC50	7.03	7.03	93.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	1.6	nM	8.8	Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay	20452776
Dihydrofolate reductase	Ki	=	13.0	nM	7.89	Inhibition of human DHFR by spectrophotometric assay	20452776
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	27.0	nM	7.57	Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay	20452776
Dihydrofolate reductase	IC50	=	93.5	nM	7.03	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