Compound Detail

CHEMBL1829276

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Sc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1829276
Phase	Preclinical
Structure Type	MOL
InChI Key	OVOCOUPNUXYGTG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.4

MW (Da)

2.99

ALogP

HBA

HBD

49.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.42	4.42	38360.0	1
BGC-823 CHEMBL614526	IC50	4.33	4.33	47040.0	1
HeLa CHEMBL399	IC50	4.29	4.29	51920.0	1
HepG2 CHEMBL395	IC50	4.22	4.22	60010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	38360.0	nM	4.42	Antiproliferative activity against human SW1116 cells after 24 hrs by MTT assay	21925884
BGC-823	IC50	=	47040.0	nM	4.33	Antiproliferative activity against human BGC823 cells after 24 hrs by MTT assay	21925884
HeLa	IC50	=	51920.0	nM	4.29	Antiproliferative activity against human HeLa cells after 24 hrs by MTT assay	21925884
HepG2	IC50	=	60010.0	nM	4.22	Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay	21925884

PubMed	DOI	Target Context	# Activities
21925884	10.1016/j.bmc.2011.08.063	HepG2	1
21925884	10.1016/j.bmc.2011.08.063	HeLa	1
21925884	10.1016/j.bmc.2011.08.063	NON-PROTEIN TARGET	1
21925884	10.1016/j.bmc.2011.08.063	BGC-823	1

Data from ChEMBL 36 via Core Engine