Compound Detail

CHEMBL3099849

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3099849
Phase	Preclinical
Structure Type	MOL
InChI Key	MAXMMZSAZNBMJU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.5

MW (Da)

4.23

ALogP

HBA

HBD

57.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.44	6.44	360.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.03	6.0	940.0	3
L1210 CHEMBL386	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	360.0	nM	6.44	Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs...	24164557
NON-PROTEIN TARGET	IC50	=	940.0	nM	6.03	Cytotoxicity against human CEM/0 cells assessed as growth inhibition after 48 hr...	24164557
NON-PROTEIN TARGET	IC50	=	980.0	nM	6.01	Cytotoxicity against human Molt4/C8 cells assessed as growth inhibition after 48...	24164557
NON-PROTEIN TARGET	IC50	=	1100.0	nM	5.96	Cytotoxicity against mouse FM3A/0 cells assessed as growth inhibition after 48 h...	24164557
L1210	IC50	=	1100.0	nM	5.96	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