Compound Detail

CHEMBL3087010

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O=C1c2c(Cl)cccc2-n2c1nc1ccccc1c2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3087010
Phase	Preclinical
Structure Type	MOL
InChI Key	SXBMVQSPFHEBPB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

282.7

MW (Da)

2.58

ALogP

HBA

HBD

52.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H7ClN2O2
MW	282.69
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-0.43

Activity Summary

IC50 11 meas. best 7.57

Ki 5 meas. best 5.08

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	7.57	5.9167	27.1	3
Tryptophan 2,3-dioxygenase CHEMBL2140	IC50	6.64	5.8767	227.0	3
Tryptophan 2,3-dioxygenase CHEMBL2140	Ki	5.08	5.08	8410.0	1
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	Ki	5.01	5.01	9650.0	2
Indoleamine 2,3-dioxygenase 2 CHEMBL3627587	IC50	4.71	4.535	19450.0	4
Indoleamine 2,3-dioxygenase 2 CHEMBL3627587	Ki	4.61	4.61	24600.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Indoleamine 2,3-dioxygenase 1	IC50	=	27.1	nM	7.57	Inhibition of human IDO1 expressed in HEK293 cells assessed as kynurenine releas...	24099220
Tryptophan 2,3-dioxygenase	IC50	=	227.0	nM	6.64	Inhibition of TDO in human U87 MG cells using L-Trp as substrate after 8 hrs	30321802
Tryptophan 2,3-dioxygenase	IC50	=	229.0	nM	6.64	Inhibition of TDO (unknown origin) expressed in HEK293 cells using L-Trp as subs...	30321802
Indoleamine 2,3-dioxygenase 1	IC50	=	8190.0	nM	5.09	Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substra...	24099220
Indoleamine 2,3-dioxygenase 1	IC50	=	8190.0	nM	5.09	Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate assessed as ...	-
Tryptophan 2,3-dioxygenase	Ki	=	8410.0	nM	5.08	Uncompetitive inhibition of recombinant full length C-terminal His-tagged human ...	30321802
Indoleamine 2,3-dioxygenase 1	Ki	=	9650.0	nM	5.01	Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substra...	24099220
Indoleamine 2,3-dioxygenase 1	Ki	=	9650.0	nM	5.01	Uncompetitive inhibition of IDO1 (unknown origin) using L-tryptophan as substrat...	-
Indoleamine 2,3-dioxygenase 2	IC50	=	19500.0	nM	4.71	Inhibition of recombinant human IDO2 expressed in human U87MG cells assessed as ...	27475108
Indoleamine 2,3-dioxygenase 2	IC50	=	19450.0	nM	4.71	Inhibition of IDO2 (unknown origin) expressed in human U87MG cells in presence o...	-
Indoleamine 2,3-dioxygenase 2	Ki	=	24600.0	nM	4.61	Uncompetitive inhibition of recombinant human C-terminal His6-tagged IDO2 (14-42...	27475108
Indoleamine 2,3-dioxygenase 2	Ki	=	24620.0	nM	4.61	Uncompetitive inhibition of human IDO2 using L-tryptophan as substrate incubated...	-
Indoleamine 2,3-dioxygenase 2	IC50	=	43400.0	nM	4.36	Inhibition of recombinant human C-terminal His6-tagged IDO2 (14-420 residues) ex...	27475108
Indoleamine 2,3-dioxygenase 2	IC50	=	43390.0	nM	4.36	Inhibition of human IDO2 using L-tryptophan as substrate assessed as reduction i...	-
Tryptophan 2,3-dioxygenase	IC50	=	44800.0	nM	4.35	Inhibition of recombinant full length C-terminal His-tagged human TDO expressed ...	30321802

Literature References

PubMed	DOI	Target Context	# Activities
27475108	10.1016/j.ejmech.2016.07.013	Indoleamine 2,3-dioxygenase 2	4
30321802	10.1016/j.ejmech.2018.10.017	Tryptophan 2,3-dioxygenase	4
24099220	10.1021/jm401195n	Indoleamine 2,3-dioxygenase 1	3
24099220	10.1021/jm401195n	No relevant target	1
24099220	10.1021/jm401195n	Lewis lung carcinoma cell line	1

Data from ChEMBL 36 via Core Engine