Compound Detail

CHEMBL574691

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(C2CNC3=C2C(=O)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL574691
Phase	Preclinical
Structure Type	MOL
InChI Key	WJJRLJVHTQEQHW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.5

MW (Da)

3.06

ALogP

HBA

HBD

94.5

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	5.25	5.25	5600.0	1
PC-3 CHEMBL390	IC50	4.47	4.47	33700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.29	4.29	51900.0	1
A549 CHEMBL392	IC50	4.28	4.28	52400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Indoleamine 2,3-dioxygenase 1	IC50	=	5600.0	nM	5.25	Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynure...	23218716
PC-3	IC50	=	33700.0	nM	4.47	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	19897281
NON-PROTEIN TARGET	IC50	=	51900.0	nM	4.29	Cytotoxicity against human U373 cells after 72 hrs by MTT assay	19897281
A549	IC50	=	52400.0	nM	4.28	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	19897281

PubMed	DOI	Target Context	# Activities
23218716	10.1016/j.bmcl.2012.11.036	Indoleamine 2,3-dioxygenase 1	2
19897281	10.1016/j.ejmech.2009.10.019	NON-PROTEIN TARGET	1
19897281	10.1016/j.ejmech.2009.10.019	A549	1
19897281	10.1016/j.ejmech.2009.10.019	PC-3	1
23218716	10.1016/j.bmcl.2012.11.036	ADMET	1
23218716	10.1016/j.bmcl.2012.11.036	Tryptophan 2,3-dioxygenase	1

Data from ChEMBL 36 via Core Engine