Compound Detail

CHEMBL1986259

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CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C)=CC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1986259
Phase	Preclinical
Structure Type	MOL
InChI Key	AEPLJPYPGBUUDJ-FYWRMAATSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.3

MW (Da)

2.22

ALogP

HBA

HBD

72.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.52

EC50 3 meas. best 4.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	6.52	6.52	300.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	6.05	6.05	900.0	1
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	5.62	5.525	2389.0	2
X-box-binding protein 1 CHEMBL1741176	IC50	5.57	5.57	2690.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.43	5.43	3731.0	1
Unchecked CHEMBL612545	EC50	4.84	4.815	14535.0	2
Opioid receptors; mu & delta CHEMBL2095149	EC50	4.83	4.83	14689.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	300.0	nM	6.52	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
DNA damage-inducible transcript 3 protein	IC50	=	900.0	nM	6.05	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Sphingosine 1-phosphate receptor 2	IC50	=	2389.0	nM	5.62	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-
X-box-binding protein 1	IC50	=	2690.0	nM	5.57	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Mannose-6-phosphate isomerase	IC50	=	3731.0	nM	5.43	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Sphingosine 1-phosphate receptor 2	IC50	=	3710.0	nM	5.43	PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec...	-
Unchecked	EC50	=	14535.0	nM	4.84	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Opioid receptors; mu & delta	EC50	=	14689.0	nM	4.83	PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as...	-
Unchecked	EC50	=	16375.0	nM	4.79	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-

Data from ChEMBL 36 via Core Engine