Compound Detail

CHEMBL1369722

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Oc1ncnc2scc(-c3ccccc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1369722
Phase	Preclinical
Structure Type	MOL
InChI Key	OLGMRBGIXZANNV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

228.3

MW (Da)

3.06

ALogP

HBA

HBD

46.0

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.33	4.9575	4700.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4700.0	nM	5.33	Inhibition of Haemophilus influenzae TrmD using S-[methyl-3H] adenosyl-L-methion...	23981144
Unchecked	IC50	=	11000.0	nM	4.96	Inhibition of Staphylococcus aureus TrmD using S-[methyl-3H] adenosyl-L-methioni...	23981144
Unchecked	IC50	=	17000.0	nM	4.77	Inhibition of Escherichia coli TrmD using S-[methyl-3H] adenosyl-L-methionine as...	23981144
Unchecked	IC50	=	17000.0	nM	4.77	Inhibition of Escherichia coli TrmD	25402200

PubMed	DOI	Target Context	# Activities
23981144	10.1021/jm400718n	Unchecked	3
30728114	10.1016/j.bmcl.2019.01.028	Programmed cell death 1 ligand 1	3
25402200	10.1021/jm501552x	Unchecked	2
23981144	10.1021/jm400718n	No relevant target	1
-	10.6019/CHEMBL3301361	No relevant target	1
-	10.6019/CHEMBL3301361	ADMET	1
25402200	10.1021/jm501552x	Escherichia coli	1
25402200	10.1021/jm501552x	No relevant target	1
25402200	10.1021/jm501552x	Haemophilus influenzae	1

Data from ChEMBL 36 via Core Engine