Compound Detail

CHEMBL1303810

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O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1303810
Phase	Preclinical
Structure Type	MOL
InChI Key	SONRITFXFYRCJG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

422.5

MW (Da)

3.24

ALogP

HBA

HBD

61.2

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H7Br2ClN2O3
MW	422.46
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	-1.42

Activity Summary

IC50 9 meas. best 5.85

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	472.0	1
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	5.85	5.53	1410.0	2
CHO CHEMBL613853	IC50	5.84	5.84	1457.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.76	5.76	1746.0	1
Unchecked CHEMBL612545	EC50	5.73	5.71	1880.0	2
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	5.68	5.68	2070.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.55	5.55	2840.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.32	5.32	4810.0	1
Toll-like receptor 9 CHEMBL5804	IC50	4.94	4.94	11405.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	4.82	4.82	15260.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	472.0	nM	6.33	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	1410.0	nM	5.85	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
CHO	IC50	=	1457.0	nM	5.84	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Sphingosine 1-phosphate receptor 4	IC50	=	1746.0	nM	5.76	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	EC50	=	1880.0	nM	5.73	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	EC50	=	2028.0	nM	5.69	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	2070.0	nM	5.68	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
DNA damage-inducible transcript 3 protein	IC50	=	2840.0	nM	5.55	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
X-box-binding protein 1	IC50	=	4810.0	nM	5.32	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	6120.0	nM	5.21	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Toll-like receptor 9	IC50	=	11405.0	nM	4.94	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Sphingosine 1-phosphate receptor 1	IC50	=	15260.0	nM	4.82	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-

Data from ChEMBL 36 via Core Engine