Compound Detail

CHEMBL573179

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O=C1c2[nH]cc3c2C(=NCC3)c2[nH]cc(-c3ccc(O)cc3)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL573179
Phase	Preclinical
Structure Type	MOL
InChI Key	ZKDWMXXCXNUTEP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.3

MW (Da)

2.65

ALogP

HBA

HBD

81.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	5.16	5.16	7000.0	1
A549 CHEMBL392	IC50	4.45	4.45	35200.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.21	4.21	62200.0	1
PC-3 CHEMBL390	IC50	4.2	4.2	63700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Indoleamine 2,3-dioxygenase 1	IC50	=	7000.0	nM	5.16	Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynure...	23218716
A549	IC50	=	35200.0	nM	4.45	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	19897281
NON-PROTEIN TARGET	IC50	=	62200.0	nM	4.21	Cytotoxicity against human U373 cells after 72 hrs by MTT assay	19897281
PC-3	IC50	=	63700.0	nM	4.2	Cytotoxicity against human PC3 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	Tryptophan 2,3-dioxygenase	1
23218716	10.1016/j.bmcl.2012.11.036	ADMET	1

Data from ChEMBL 36 via Core Engine