Compound Detail

CHEMBL386442

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O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc3ccccc3c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL386442
Phase	Preclinical
Structure Type	MOL
InChI Key	NNJOOWYJGILHCE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.4

MW (Da)

4.71

ALogP

HBA

HBD

66.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL6137	Ki	6.52	6.52	300.0	1
Thymidylate synthase CHEMBL1952	Ki	6.4	6.4	400.0	1
Thymidylate synthase CHEMBL4665	Ki	6.22	6.22	600.0	1
Thymidylate synthase CHEMBL5328	Ki	5.85	5.85	1400.0	1
Dihydrofolate reductase CHEMBL202	Ki	4.46	4.46	35000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	300.0	nM	6.52	Inhibition of Escherichia coli thymidylate synthase	17004711
Thymidylate synthase	Ki	=	400.0	nM	6.4	Inhibition of human thymidylate synthase	17004711
Thymidylate synthase	Ki	=	600.0	nM	6.22	Inhibition of Cryptococcus neoformans thymidylate synthase	17004711
Thymidylate synthase	Ki	=	1400.0	nM	5.85	Inhibition of Lactobacillus casei thymidylate synthase	17004711
Dihydrofolate reductase	Ki	=	35000.0	nM	4.46	Inhibition of human dihydrofolate reductase	17004711

PubMed	DOI	Target Context	# Activities
17004711	10.1021/jm051187d	Thymidylate synthase	4
17004711	10.1021/jm051187d	Unchecked	4
17004711	10.1021/jm051187d	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine