Compound Detail

CHEMBL1429070

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Nc1ccc2nc3c(O)nc(S)nc3nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1429070
Phase	Preclinical
Structure Type	MOL
InChI Key	KHHHKNMMGYDLJU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

245.3

MW (Da)

1.15

ALogP

HBA

HBD

97.8

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.87

EC50 4 meas. best 5.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Troponin, cardiac muscle CHEMBL2095202	EC50	5.94	5.94	1143.0	1
Unchecked CHEMBL612545	IC50	5.87	5.5667	1359.0	3
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.78	5.78	1670.0	1
RNA-editing ligase 1, mitochondrial CHEMBL4105928	IC50	5.56	5.56	2759.0	1
Unchecked CHEMBL612545	EC50	5.53	5.53	2933.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	5.11	5.11	7850.0	1
Bifunctional protein GlmU CHEMBL1293297	IC50	4.85	4.85	14000.0	1
Albumin CHEMBL3728	IC50	4.59	4.59	25557.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	4.12	4.12	76324.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Troponin, cardiac muscle	EC50	=	1143.0	nM	5.94	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Unchecked	IC50	=	1359.0	nM	5.87	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
Zinc finger protein mex-5	EC50	=	1670.0	nM	5.78	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
RNA-editing ligase 1, mitochondrial	IC50	=	2759.0	nM	5.56	PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a...	-
Unchecked	EC50	=	2933.0	nM	5.53	PUBCHEM_BIOASSAY: Counterscreen for activators of the calcium sensitivity of car...	-
Unchecked	IC50	=	3736.0	nM	5.43	PubChem BioAssay. Fluorescence-based biochemical primary high throughput dose re...	-
Unchecked	IC50	=	4005.0	nM	5.4	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
RNA-binding protein pos-1	EC50	=	7850.0	nM	5.11	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Bifunctional protein GlmU	IC50	=	14000.0	nM	4.85	PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl tra...	-
Albumin	IC50	=	25557.0	nM	4.59	PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 inte...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	76324.0	nM	4.12	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-

Data from ChEMBL 36 via Core Engine