Compound Detail

CHEMBL1485010

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O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1485010
Phase	Preclinical
Structure Type	MOL
InChI Key	FJCYBRSOBUDNOK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

406.0

MW (Da)

2.72

ALogP

HBA

HBD

61.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H7Br2FN2O3
MW	406.01
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	-1.33

Activity Summary

IC50 11 meas. best 5.94

EC50 3 meas. best 6.33

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.33	6.33	473.0	1
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	5.94	5.71	1150.0	2
Unchecked CHEMBL612545	IC50	5.93	5.735	1170.0	2
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.78	5.78	1662.0	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	5.75	5.75	1780.0	1
G-protein coupled receptor 55 CHEMBL1075322	IC50	5.3	5.3	5046.2	1
Unchecked CHEMBL612545	EC50	5.24	5.24	5790.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.17	4.95	6827.0	2
Delta-type opioid receptor CHEMBL236	IC50	4.99	4.99	10299.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	4.87	4.87	13630.0	1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 CHEMBL2095163	EC50	4.14	4.14	72270.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	473.0	nM	6.33	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	1150.0	nM	5.94	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	1170.0	nM	5.93	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Sphingosine 1-phosphate receptor 4	IC50	=	1662.0	nM	5.78	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	1780.0	nM	5.75	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	2900.0	nM	5.54	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	3300.0	nM	5.48	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
G-protein coupled receptor 55	IC50	=	5046.25	nM	5.3	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of...	-
Unchecked	EC50	=	5790.0	nM	5.24	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Kappa-type opioid receptor	IC50	=	6827.0	nM	5.17	PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re...	-
Delta-type opioid receptor	IC50	=	10299.0	nM	4.99	PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (C...	-
Sphingosine 1-phosphate receptor 1	IC50	=	13630.0	nM	4.87	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Kappa-type opioid receptor	IC50	=	18800.0	nM	4.73	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2	EC50	=	72270.0	nM	4.14	PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as...	-

Data from ChEMBL 36 via Core Engine