Compound Detail

CHEMBL1405739

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O=C(O)Cn1c2ccccc2c2nnc(S)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1405739
Phase	Preclinical
Structure Type	MOL
InChI Key	LCMDWJXBUZDEKA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

260.3

MW (Da)

1.35

ALogP

HBA

HBD

80.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H8N4O2S
MW	260.28
Aromatic Rings	3
Heavy Atoms	18
NP-Likeness	-1.31

Activity Summary

IC50 12 meas. best 7.24

Ki 1 meas. best 7.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldo-keto reductase family 1 member B1 CHEMBL1900	IC50	7.24	7.115	57.0	2
Aldo-keto reductase family 1 member B1 CHEMBL2622	Ki	7.05	7.05	89.0	1
Aldo-keto reductase family 1 member B1 CHEMBL2622	IC50	7.01	6.6686	97.0	7
Aldo-keto reductase family 1 member B10 CHEMBL5983	IC50	4.67	4.67	21400.0	1
Unchecked CHEMBL612545	IC50	4.46	4.46	35000.0	1
Aldo-keto reductase family 1 member B7 CHEMBL3421523	IC50	4.39	4.39	40550.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldo-keto reductase family 1 member B1	IC50	=	57.0	nM	7.24	Inhibition of human recombinant AKR1B1 using D-glucuronate as substrate by spect...	25695864
Aldo-keto reductase family 1 member B1	Ki	=	89.0	nM	7.05	Uncompetitive inhibition of Wistar rat lens aldose reductase using D,L-glycerald...	25695864
Aldo-keto reductase family 1 member B1	IC50	=	97.0	nM	7.01	Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as subst...	25695864
Aldo-keto reductase family 1 member B1	IC50	=	97.72	nM	7.01	Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as subst...	25695864
Aldo-keto reductase family 1 member B1	IC50	=	102.0	nM	6.99	Inhibition of human AKR1B1 expressed in Escherichia coli using D,L-glyceraldehyd...	31820975
Aldo-keto reductase family 1 member B1	IC50	=	116.0	nM	6.94	Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate incubated for ...	31820975
Aldo-keto reductase family 1 member B1	IC50	=	146.0	nM	6.84	Inhibition of rat lens ALR2 using methylglyoxal as substrate incubated for 1 min...	31820975
Aldo-keto reductase family 1 member B1	IC50	=	176.0	nM	6.75	Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate incubated for ...	31820975
Aldo-keto reductase family 1 member B1	IC50	=	644.0	nM	6.19	Inhibition of rat lens ALR2 using 4-hydroxynonenal as substrate incubated for 1 ...	31820975
Aldo-keto reductase family 1 member B1	IC50	=	1157.0	nM	5.94	Inhibition of rat lens ALR2 using 4-hydroxynonenal glutathione as substrate incu...	31820975
Aldo-keto reductase family 1 member B10	IC50	=	21400.0	nM	4.67	Inhibition of human AKR1B10 using D-glucuronate as substrate by spectrophotometr...	25695864
Unchecked	IC50	=	35000.0	nM	4.46	Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate incubated ...	31820975
Aldo-keto reductase family 1 member B7	IC50	=	40550.0	nM	4.39	Inhibition of Wistar rat kidney aldehyde reductase using D-glucuronate as substr...	25695864

Literature References

PubMed	DOI	Target Context	# Activities
25695864	10.1021/jm5015814	Aldo-keto reductase family 1 member B1	9
31820975	10.1021/acs.jmedchem.9b01747	Aldo-keto reductase family 1 member B1	7
31820975	10.1021/acs.jmedchem.9b01747	Unchecked	3
25695864	10.1021/jm5015814	Unchecked	2
25695864	10.1021/jm5015814	Aldo-keto reductase family 1 member B7	1
25695864	10.1021/jm5015814	Aldo-keto reductase family 1 member B10	1
25695864	10.1021/jm5015814	No relevant target	1
31820975	10.1021/acs.jmedchem.9b01747	No relevant target	1

Data from ChEMBL 36 via Core Engine