Compound Detail

CHEMBL201289

Enter ChEMBL ID:

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

O=C(O)C1Nc2ccc(Br)cc2C2C=CCC12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL201289
Phase	Preclinical
Structure Type	MOL
InChI Key	REGZZMYIDMVSBE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.1

MW (Da)

2.99

ALogP

HBA

HBD

49.3

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.79

EC50 2 meas. best 5.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.79	5.79	1630.0	1
Heat shock 70 kDa protein 1A CHEMBL5460	IC50	5.49	5.49	3240.0	1
Macrophage migration inhibitory factor CHEMBL2085	IC50	5.47	5.47	3400.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.41	5.41	3940.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.2	5.2	6319.0	1
Phospholipase A2 CHEMBL4426	IC50	5.08	5.08	8240.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	5.01	5.01	9807.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.96	4.96	10900.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	4.91	4.9	12278.0	2
Glyceraldehyde-3-phosphate dehydrogenase CHEMBL2284	IC50	4.54	4.54	28700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	1630.0	nM	5.79	PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study....	-
Heat shock 70 kDa protein 1A	IC50	=	3240.0	nM	5.49	PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay f...	-
Macrophage migration inhibitory factor	IC50	=	3400.0	nM	5.47	Inhibition of MIF	16420039
Cysteine protease ATG4B	IC50	=	3940.0	nM	5.41	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Zinc finger protein mex-5	EC50	=	6319.0	nM	5.2	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Phospholipase A2	IC50	=	8240.0	nM	5.08	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ...	-
RNA-binding protein pos-1	EC50	=	9807.0	nM	5.01	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Envelope glycoprotein gp160	IC50	=	10900.0	nM	4.96	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
Dual specificity protein phosphatase 6	IC50	=	12278.0	nM	4.91	PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as...	-
Dual specificity protein phosphatase 6	IC50	=	12800.0	nM	4.89	PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi...	-
Glyceraldehyde-3-phosphate dehydrogenase	IC50	=	28700.0	nM	4.54	PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confi...	-

PubMed	DOI	Target Context	# Activities
16420039	10.1021/jm050480a	Macrophage migration inhibitory factor	1
37874947	10.1021/acs.jmedchem.3c01277	Tyrosine-protein phosphatase non-receptor type 1	1
37874947	10.1021/acs.jmedchem.3c01277	Tyrosine-protein phosphatase non-receptor type 5	1
37874947	10.1021/acs.jmedchem.3c01277	Tyrosine-protein phosphatase non-receptor type 7	1
37874947	10.1021/acs.jmedchem.3c01277	Receptor-type tyrosine-protein phosphatase R	1
38318365	10.1016/j.isci.2024.108907	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	1

Data from ChEMBL 36 via Core Engine