Compound Detail

CHEMBL3099850

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COc1cc(C(=O)c2cc3cc(NC(C)=O)cc(OC)c3s2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3099850
Phase	Preclinical
Structure Type	MOL
InChI Key	QVGKRFMQDZPTBA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

4.13

ALogP

HBA

HBD

83.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	7.16	7.16	69.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.02	6.8333	95.0	3
L1210 CHEMBL386	IC50	6.47	6.47	340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	69.0	nM	7.16	Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs...	24164557
NON-PROTEIN TARGET	IC50	=	95.0	nM	7.02	Cytotoxicity against human CEM/0 cells assessed as growth inhibition after 48 hr...	24164557
NON-PROTEIN TARGET	IC50	=	98.0	nM	7.01	Cytotoxicity against human Molt4/C8 cells assessed as growth inhibition after 48...	24164557
NON-PROTEIN TARGET	IC50	=	340.0	nM	6.47	Cytotoxicity against mouse FM3A/0 cells assessed as growth inhibition after 48 h...	24164557
L1210	IC50	=	340.0	nM	6.47	Cytotoxicity against mouse L1210 cells assessed as growth inhibition after 48 hr...	24164557

PubMed	DOI	Target Context	# Activities
24164557	10.1021/jm4013938	NON-PROTEIN TARGET	3
24164557	10.1021/jm4013938	HeLa	1
24164557	10.1021/jm4013938	L1210	1

Data from ChEMBL 36 via Core Engine