Compound Detail

CHEMBL1411869

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CCOC(=O)c1c(N)sc(C(=O)Nc2ccccc2)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1411869
Phase	Preclinical
Structure Type	MOL
InChI Key	QQDPRGVPYOPPBA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.4

MW (Da)

3.07

ALogP

HBA

HBD

81.4

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.65

EC50 1 meas. best 5.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear factor NF-kappa-B complex CHEMBL2094258	EC50	5.71	5.71	1933.0	1
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	5.65	5.65	2250.0	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	5.39	5.39	4110.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear factor NF-kappa-B complex	EC50	=	1933.0	nM	5.71	PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	2250.0	nM	5.65	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	4110.0	nM	5.39	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-

PubMed	DOI	Target Context	# Activities
26390175	10.1021/acs.jmedchem.5b01154	Histone-lysine N-methyltransferase SETD7	1
30594676	10.1016/j.ejmech.2018.12.047	Unchecked	1
30594676	10.1016/j.ejmech.2018.12.047	Hepatitis B virus	1
30594676	10.1016/j.ejmech.2018.12.047	HepG2	1

Data from ChEMBL 36 via Core Engine