Compound Detail

CHEMBL1463713

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CCSc1nc2ccccc2n1C(=O)/C=C\c1ccc(OC)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1463713
Phase	Preclinical
Structure Type	MOL
InChI Key	NJKXCECKMAPPHS-BENRWUELSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

368.5

MW (Da)

4.52

ALogP

HBA

HBD

53.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H20N2O3S
MW	368.46
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-0.92

Activity Summary

IC50 8 meas. best 5.64

EC50 5 meas. best 6.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	EC50	6.62	6.62	240.0	1
Unchecked CHEMBL612545	IC50	5.64	5.2367	2270.0	3
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.39	5.39	4060.0	1
BJ CHEMBL614358	EC50	5.36	5.2467	4412.0	3
Unchecked CHEMBL612545	EC50	5.34	5.34	4598.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.33	5.33	4660.0	1
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	5.11	5.045	7720.0	2
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	4.93	4.93	11800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
E3 ubiquitin-protein ligase Mdm2	EC50	=	240.0	nM	6.62	PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R...	-
Unchecked	IC50	=	2270.0	nM	5.64	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
DNA damage-inducible transcript 3 protein	IC50	=	4060.0	nM	5.39	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
BJ	EC50	=	4412.0	nM	5.36	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	4598.0	nM	5.34	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
X-box-binding protein 1	IC50	=	4660.0	nM	5.33	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Unchecked	IC50	=	4670.0	nM	5.33	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
BJ	EC50	=	5151.0	nM	5.29	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	7720.0	nM	5.11	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
BJ	EC50	=	8044.0	nM	5.09	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	10400.0	nM	4.98	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	11800.0	nM	4.93	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	18200.0	nM	4.74	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-

Data from ChEMBL 36 via Core Engine