Compound Detail

CHEMBL5093445

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CNc1ccc(-c2c(C(=O)OC)cc3c(c2OC)OCO3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5093445
Phase	Preclinical
Structure Type	MOL
InChI Key	FMUZUCWGHCKTIY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.3

MW (Da)

2.92

ALogP

HBA

HBD

66.0

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.81

Kd 1 meas. best 4.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.81	4.81	15610.0	1
RISC-loading complex subunit TARBP2 CHEMBL2098	Kd	4.74	4.74	18310.0	1
SK-HEP1 CHEMBL614912	IC50	4.61	4.61	24450.0	1
Unchecked CHEMBL612545	IC50	4.17	4.17	67230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	15610.0	nM	4.81	Antiproliferative activity against human HeLa cells assessed as increase in miR-...	34038111
RISC-loading complex subunit TARBP2	Kd	=	18310.0	nM	4.74	Binding affinity to CM5 sensor chip immobilized recombinant full-length TRBP (un...	34038111
SK-HEP1	IC50	=	24450.0	nM	4.61	Antiproliferative activity against human SK-HEP1 cells incubated for 24 hrs by a...	34038111
Unchecked	IC50	=	67230.0	nM	4.17	Antiproliferative activity against human QSG7701 cells incubated for 24 hrs by a...	34038111

PubMed	DOI	Target Context	# Activities
34038111	10.1021/acs.jmedchem.1c00018	SK-HEP1	3
34038111	10.1021/acs.jmedchem.1c00018	RISC-loading complex subunit TARBP2	2
34038111	10.1021/acs.jmedchem.1c00018	HeLa	1
34038111	10.1021/acs.jmedchem.1c00018	Unchecked	1

Data from ChEMBL 36 via Core Engine