Compound Detail

CHEMBL1997990

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O=C(N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1997990
Phase	Preclinical
Structure Type	MOL
InChI Key	BRHXDZBOSDPKDA-GDWCLCACSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.3

MW (Da)

1.18

ALogP

HBA

HBD

146.8

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.19

IC50 5 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trace amine-associated receptor 1 CHEMBL5857	EC50	6.19	6.19	647.4	1
SUMO-activating enzyme CHEMBL2095174	IC50	6.16	5.92	690.0	2
Unchecked CHEMBL612545	IC50	5.99	5.86	1027.0	2
Aspartyl aminopeptidase CHEMBL1293263	IC50	5.55	5.55	2787.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.31	5.31	4861.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.79	4.79	16168.0	1
Alkaline phosphatase, germ cell type CHEMBL3402	EC50	4.53	4.53	29600.0	1
Intestinal-type alkaline phosphatase CHEMBL5573	EC50	4.18	4.18	66200.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	EC50	4.1	4.1	79400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trace amine-associated receptor 1	EC50	=	647.39	nM	6.19	PubChem BioAssay. Fluorescence-based cell-based high throughput dose response as...	-
SUMO-activating enzyme	IC50	=	690.0	nM	6.16	PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of...	-
Unchecked	IC50	=	1027.0	nM	5.99	PubChem BioAssay. Fluorescence-based biochemical primary high throughput dose re...	-
Unchecked	IC50	=	1850.0	nM	5.73	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-
SUMO-activating enzyme	IC50	=	2110.0	nM	5.68	PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio...	-
Aspartyl aminopeptidase	IC50	=	2787.0	nM	5.55	PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay fo...	-
Zinc finger protein mex-5	EC50	=	4861.0	nM	5.31	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
RNA-binding protein pos-1	EC50	=	16168.0	nM	4.79	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Alkaline phosphatase, germ cell type	EC50	=	29600.0	nM	4.53	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti...	-
Intestinal-type alkaline phosphatase	EC50	=	66200.0	nM	4.18	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti...	-
Alkaline phosphatase, tissue-nonspecific isozyme	EC50	=	79400.0	nM	4.1	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti...	-

Data from ChEMBL 36 via Core Engine