Compound Detail

CHEMBL5194771

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Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5194771
Phase	Preclinical
Structure Type	MOL
InChI Key	HAPAUTSWUJUYGK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.3

MW (Da)

2.94

ALogP

HBA

HBD

82.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.63

Kd 1 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	8.8	8.8	1.6	1
Unchecked CHEMBL612545	IC50	8.63	8.63	2.4	1
Thymidylate synthase CHEMBL2555	IC50	4.95	4.95	11170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	1.57	nM	8.8	Binding affinity to Escherichia coli C-terminal hexahistidine tagged DHFR assess...	34802838
Unchecked	IC50	=	2.36	nM	8.63	Inhibition of Escherichia coli C-terminal hexahistidine tagged DHFR incubated fo...	34802838
Thymidylate synthase	IC50	=	11170.0	nM	4.95	Inhibition of Escherichia coli N-terminal hexahstidine-tagged TS by steady-state...	34802838

PubMed	DOI	Target Context	# Activities
34802838	10.1016/j.ejmech.2021.113979	Escherichia coli	19
34802838	10.1016/j.ejmech.2021.113979	Unchecked	7
34802838	10.1016/j.ejmech.2021.113979	Klebsiella pneumoniae	7
34802838	10.1016/j.ejmech.2021.113979	Acinetobacter baumannii	6
34802838	10.1016/j.ejmech.2021.113979	Thymidylate synthase	5
34802838	10.1016/j.ejmech.2021.113979	Staphylococcus aureus	2
34802838	10.1016/j.ejmech.2021.113979	Enterococcus faecium	1

Data from ChEMBL 36 via Core Engine