Compound Detail

CHEMBL1436701

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COc1cccc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1436701
Phase	Preclinical
Structure Type	MOL
InChI Key	PKUPFNJHQHKECO-UHFFFAOYSA-N

NSC-38157

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.4

MW (Da)

2.56

ALogP

HBA

HBD

69.6

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein disulfide-isomerase CHEMBL5422	IC50	5.97	5.97	1060.0	1
Mothers against decapentaplegic homolog 3 CHEMBL1293258	IC50	5.19	5.19	6426.9	1
U-87 MG CHEMBL614247	IC50	4.5	4.5	32000.0	1
Unchecked CHEMBL612545	IC50	4.35	4.35	45000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein disulfide-isomerase	IC50	=	1060.0	nM	5.97	Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed ...	32830969
Mothers against decapentaplegic homolog 3	IC50	=	6426.92	nM	5.19	PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Secondary Dose Response C...	-
U-87 MG	IC50	=	32000.0	nM	4.5	Cytotoxicity against human U-87 MG cells assessed as growth inhibition measured ...	32830969
Unchecked	IC50	=	45000.0	nM	4.35	Inhibition of human His-tagged Frataxin/GST-tagged mono ubiquitin interaction ex...	23506486

PubMed	DOI	Target Context	# Activities
23506486	10.1021/jm3017199	Unchecked	5
32830969	10.1021/acs.jmedchem.0c00728	Protein disulfide-isomerase	4
23506486	10.1021/jm3017199	Frataxin, mitochondrial	2
32830969	10.1021/acs.jmedchem.0c00728	U-87 MG	2
23506486	10.1021/jm3017199	Calu-6	1

Data from ChEMBL 36 via Core Engine