Compound Detail

CHEMBL5092403

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COC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)S(=O)(=O)c3ccccc3)cc1)OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5092403
Phase	Preclinical
Structure Type	MOL
InChI Key	LUEGRSBAGVUIMN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

3.70

ALogP

HBA

HBD

91.4

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.71

Kd 1 meas. best 4.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.71	4.71	19480.0	1
RISC-loading complex subunit TARBP2 CHEMBL2098	Kd	4.62	4.62	24080.0	1
SK-HEP1 CHEMBL614912	IC50	4.57	4.57	26670.0	1
Unchecked CHEMBL612545	IC50	4.21	4.21	61350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	19480.0	nM	4.71	Antiproliferative activity against human HeLa cells assessed as increase in miR-...	34038111
RISC-loading complex subunit TARBP2	Kd	=	24080.0	nM	4.62	Binding affinity to CM5 sensor chip immobilized recombinant full-length TRBP (un...	34038111
SK-HEP1	IC50	=	26670.0	nM	4.57	Antiproliferative activity against human SK-HEP1 cells incubated for 24 hrs by a...	34038111
Unchecked	IC50	=	61350.0	nM	4.21	Antiproliferative activity against human QSG7701 cells incubated for 24 hrs by a...	34038111

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

Data from ChEMBL 36 via Core Engine