Compound Detail

CHEMBL5180341

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O=c1[nH]cnc2c1ncn2C[C@@H](COCP(=O)([O-])[O-])OCCCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5180341
Phase	Preclinical
Structure Type	MOL
InChI Key	CSSKQNIICFCALC-ZWACTXNCSA-J
Parent Compound	CHEMBL5221676
Active Moiety	CHEMBL5221676

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.3

MW (Da)

-0.78

ALogP

HBA

HBD

197.1

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 4 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.4	5.99	400.0	3
Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360	Ki	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	400.0	nM	6.4	Inhibition of His-tagged Trypanosoma brucei HGPRT1 expressed in Escherichia coli...	35175749
Unchecked	Ki	=	450.0	nM	6.35	Inhibition of His-tagged Trypanosoma brucei HGXPRT expressed in Escherichia coli...	35175749
Unchecked	Ki	=	6000.0	nM	5.22	Inhibition of Plasmodium falciparum HGXPRT using PRib-PP as substrate by spectro...	35175749
Hypoxanthine-guanine phosphoribosyltransferase	Ki	=	22000.0	nM	4.66	Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay	35175749

PubMed	DOI	Target Context	# Activities
35175749	10.1021/acs.jmedchem.1c01881	Unchecked	4
35175749	10.1021/acs.jmedchem.1c01881	NHDF	1
35175749	10.1021/acs.jmedchem.1c01881	Hypoxanthine-guanine phosphoribosyltransferase	1
35175749	10.1021/acs.jmedchem.1c01881	HeLa	1

Data from ChEMBL 36 via Core Engine