Compound Detail

CHEMBL1160818

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1160818
Phase	Preclinical
Structure Type	MOL
InChI Key	WEBVWKFGRVLCNS-XLPZGREQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.2

MW (Da)

-2.21

ALogP

HBA

HBD

171.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 8 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.22	5.5	600.0	4
Thymidylate synthase CHEMBL3160	Ki	6.05	5.74	900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	600.0	nM	6.22	Competitive inhibition of thymidylate synthetase in mouse Ehrlich ascites tumor ...	781246
Thymidylate synthase	Ki	=	900.0	nM	6.05	Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 c...	11101356
Thymidylate synthase	Ki	=	3700.0	nM	5.43	Time-independent inhibition of thymidylate synthase from parenteral L1210 cells	11101356
Unchecked	Ki	=	4000.0	nM	5.4	Competitive inhibition of Escherichia coli thymidylate synthetase using 5-[3H]-d...	781246
Unchecked	Ki	=	4000.0	nM	5.4	Competitive inhibition of calf thymus thymidylate synthetase using 5-[3H]-dUMP a...	781246
Unchecked	Ki	=	10500.0	nM	4.98	Inhibition of Escherichia coli thymidylate synthetase using 5-[3H]-dUMP as subst...	781246

PubMed	DOI	Target Context	# Activities
11101356	10.1021/jm000975u	Thymidylate synthase	10
781246	10.1021/jm00229a009	Unchecked	7
11101356	10.1021/jm000975u	Unchecked	2
12941330	10.1016/s0960-894x(03)00643-7	Thymidylate kinase	1
23199481	10.1016/j.bmc.2012.10.018	Thymidylate kinase	1

Data from ChEMBL 36 via Core Engine