Compound Detail

CHEMBL603336

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O=c1ccn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL603336
Phase	Preclinical
Structure Type	MOL
InChI Key	DJJCXFVJDGTHFX-STUHELBRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.2

MW (Da)

-2.73

ALogP

HBA

HBD

171.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.4

Ki 1 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.4	5.4	4000.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.1	5.1	8000.0	1
Thymidylate synthase CHEMBL6137	Ki	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4000.0	nM	5.4	The compound was tested for extent of UDP-[3H]-GlcNAc accumulation into the lume...	8709123
Unchecked	IC50	=	4000.0	nM	5.4	Inhibitory concentration at which there is accumulation of UDP-[3H]-GlcNAc in th...	8709123
NON-PROTEIN TARGET	IC50	=	8000.0	nM	5.1	In vitro inhibition of UDP-[3H]-GlcNAc import into the lumen of the Golgi membra...	8709123
Thymidylate synthase	Ki	=	30000.0	nM	4.52	Compound was evaluated for the inhibition of dTMP synthetase with respect to dUM...	7328576

PubMed	DOI	Target Context	# Activities
8709123	10.1021/jm960175c	Unchecked	2
8709123	10.1021/jm960175c	NON-PROTEIN TARGET	1
8360872	10.1021/jm00068a004	ADMET	1
11754592	10.1021/jm010369e	P2Y purinoceptor 6	1
7328576	10.1021/jm00142a008	Thymidylate synthase	1

Data from ChEMBL 36 via Core Engine