Compound Detail

CHEMBL1333555

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O=C(O)C1Nc2c(cccc2C(F)(F)F)C2C=CCC12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1333555
Phase	Preclinical
Structure Type	MOL
InChI Key	INTFXNLMNVSVFC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

283.2

MW (Da)

3.24

ALogP

HBA

HBD

49.3

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.3

EC50 2 meas. best 4.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.3	5.3	5060.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	5.11	5.075	7720.0	2
Heat shock 70 kDa protein 1A CHEMBL5460	IC50	5.08	5.08	8360.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.9	4.9	12700.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.75	4.75	17731.0	1
Heat shock cognate 71 kDa protein CHEMBL1275223	IC50	4.7	4.7	20200.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.57	4.57	26690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	5060.0	nM	5.3	PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study....	-
Dual specificity protein phosphatase 6	IC50	=	7720.0	nM	5.11	PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as...	-
Heat shock 70 kDa protein 1A	IC50	=	8360.0	nM	5.08	PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay f...	-
Dual specificity protein phosphatase 6	IC50	=	9200.0	nM	5.04	PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi...	-
Envelope glycoprotein gp160	IC50	=	12700.0	nM	4.9	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
Zinc finger protein mex-5	EC50	=	17731.0	nM	4.75	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Heat shock cognate 71 kDa protein	IC50	=	20200.0	nM	4.7	PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. ...	-
RNA-binding protein pos-1	EC50	=	26690.0	nM	4.57	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-

Data from ChEMBL 36 via Core Engine