Compound Detail

CHEMBL5090710

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COc1c2c(cc(C(=O)NCc3ccccc3)c1-c1ccc(N(C)C)cc1)OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5090710
Phase	Preclinical
Structure Type	MOL
InChI Key	FBVNXMFHIFAREF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

4.09

ALogP

HBA

HBD

60.0

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.66

Kd 1 meas. best 4.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RISC-loading complex subunit TARBP2 CHEMBL2098	Kd	4.75	4.75	17970.0	1
HeLa CHEMBL399	IC50	4.66	4.66	21910.0	1
SK-HEP1 CHEMBL614912	IC50	4.63	4.63	23570.0	1
Unchecked CHEMBL612545	IC50	4.25	4.25	56350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RISC-loading complex subunit TARBP2	Kd	=	17970.0	nM	4.75	Binding affinity to CM5 sensor chip immobilized recombinant full-length TRBP (un...	34038111
HeLa	IC50	=	21910.0	nM	4.66	Antiproliferative activity against human HeLa cells assessed as increase in miR-...	34038111
SK-HEP1	IC50	=	23570.0	nM	4.63	Antiproliferative activity against human SK-HEP1 cells incubated for 24 hrs by a...	34038111
Unchecked	IC50	=	56350.0	nM	4.25	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