Compound Detail

CHEMBL4783114

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CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CC[C@@H](SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C[C@@H]1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4783114
Phase	Preclinical
Structure Type	MOL
InChI Key	DFLAELLQWVMGCU-NERDUYAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

672.7

MW (Da)

-1.56

ALogP

HBA

HBD

285.1

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.42

Kd 2 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	6.72	6.72	190.0	2
Unchecked CHEMBL612545	IC50	6.42	6.42	380.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	190.0	nM	6.72	Binding affinity to Escherichia coli HPPK by isothermal titration calorimetry	33199204
Unchecked	Kd	=	190.0	nM	6.72	Binding affinity to Escherichia coli HPPK	34778775
Unchecked	IC50	=	380.0	nM	6.42	Inhibition of Escherichia coli HPPK incubated for 30 mins by thin layer chromato...	33199204
Unchecked	IC50	=	380.0	nM	6.42	Inhibition of Escherichia coli HPPK	34778775

PubMed	DOI	Target Context	# Activities
33199204	10.1016/j.bmc.2020.115847	Unchecked	2
34778775	10.1039/D1MD00237F	Unchecked	2

Data from ChEMBL 36 via Core Engine