Compound Detail

CHEMBL1371869

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O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1371869
Phase	Preclinical
Structure Type	MOL
InChI Key	NMLOLMOZTQCQJF-PXNMLYILSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

468.3

MW (Da)

3.57

ALogP

HBA

HBD

97.7

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H10BrN3O4S
MW	468.29
Aromatic Rings	5
Heavy Atoms	29
NP-Likeness	-1.53

Activity Summary

IC50 13 meas. best 6.8

EC50 1 meas. best 5.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	6.8	6.15	159.0	3
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	6.51	6.205	308.0	2
Glyceraldehyde-3-phosphate dehydrogenase CHEMBL2284	IC50	5.64	5.64	2310.0	1
Beta-adrenergic receptor kinase 1 CHEMBL4079	EC50	5.62	5.62	2390.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.48	5.48	3316.1	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	5.31	5.24	4918.0	2
Intestinal-type alkaline phosphatase CHEMBL3151	IC50	5.2	5.2	6360.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.77	4.77	16900.0	1
Unchecked CHEMBL612545	IC50	4.66	4.66	21800.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	IC50	4.5	4.5	31700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	159.0	nM	6.8	PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re...	-
Dual specificity protein phosphatase 3	IC50	=	308.0	nM	6.51	PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of red...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	1260.0	nM	5.9	PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study....	-
Dual specificity protein phosphatase 3	IC50	=	1250.0	nM	5.9	PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies....	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	1790.0	nM	5.75	PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ...	-
Glyceraldehyde-3-phosphate dehydrogenase	IC50	=	2310.0	nM	5.64	PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confi...	-
Beta-adrenergic receptor kinase 1	EC50	=	2390.0	nM	5.62	PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, ...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	3316.06	nM	5.48	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Dual specificity protein phosphatase 6	IC50	=	4918.0	nM	5.31	PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as...	-
Intestinal-type alkaline phosphatase	IC50	=	6360.0	nM	5.2	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
Dual specificity protein phosphatase 6	IC50	=	6800.0	nM	5.17	PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi...	-
Apoptotic protease-activating factor 1	IC50	=	16900.0	nM	4.77	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	21800.0	nM	4.66	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Alkaline phosphatase, tissue-nonspecific isozyme	IC50	=	31700.0	nM	4.5	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti...	-

Data from ChEMBL 36 via Core Engine