Compound Detail

CHEMBL1535546

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CN1/C(=C/C(=O)c2nc(S(C)(=O)=O)ncc2Cl)C(C)(C)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1535546
Phase	Preclinical
Structure Type	MOL
InChI Key	SMUCIPZRAXPYHT-OQLLNIDSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

391.9

MW (Da)

3.03

ALogP

HBA

HBD

80.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H18ClN3O3S
MW	391.88
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	-1.14

Activity Summary

IC50 10 meas. best 6.8

EC50 6 meas. best 5.74

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	6.8	6.8	160.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.88	5.88	1312.0	1
Protein RecA CHEMBL1741171	EC50	5.74	5.74	1810.0	1
CHO CHEMBL613853	IC50	5.57	5.57	2718.0	1
Unchecked CHEMBL612545	IC50	5.49	5.1933	3210.0	3
Heat shock factor protein 1 CHEMBL5313	EC50	5.36	5.36	4369.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.23	5.23	5915.0	1
Beta Lactamase CHEMBL1293246	IC50	5.21	5.21	6170.0	1
Unchecked CHEMBL612545	EC50	5.04	5.02	9180.0	2
X-box-binding protein 1 CHEMBL1741176	IC50	5.03	5.03	9320.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	4.93	4.93	11870.0	1
Nucleic Acid CHEMBL345	EC50	4.79	4.79	16100.0	1
HT-1080 CHEMBL614580	EC50	4.75	4.75	17800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA damage-inducible transcript 3 protein	IC50	=	160.0	nM	6.8	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Sphingosine 1-phosphate receptor 4	IC50	=	1312.0	nM	5.88	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Protein RecA	EC50	=	1810.0	nM	5.74	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
CHO	IC50	=	2718.0	nM	5.57	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Unchecked	IC50	=	3210.0	nM	5.49	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Heat shock factor protein 1	EC50	=	4369.0	nM	5.36	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Toll-like receptor 9	IC50	=	5915.0	nM	5.23	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Beta Lactamase	IC50	=	6170.0	nM	5.21	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-
Unchecked	IC50	=	6770.0	nM	5.17	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	EC50	=	9180.0	nM	5.04	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
X-box-binding protein 1	IC50	=	9320.0	nM	5.03	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Unchecked	EC50	=	10061.0	nM	5.0	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Sphingosine 1-phosphate receptor 1	IC50	=	11870.0	nM	4.93	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Unchecked	IC50	=	12039.0	nM	4.92	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Nucleic Acid	EC50	=	16100.0	nM	4.79	PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans...	-
HT-1080	EC50	=	17800.0	nM	4.75	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HT1080 cell...	-

Data from ChEMBL 36 via Core Engine