Compound Detail

CHEMBL3099858

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COc1ccc(C(=O)c2cc3cc(N)cc(OC)c3s2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3099858
Phase	Preclinical
Structure Type	MOL
InChI Key	JUOZYOPFNQQVJQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.4

MW (Da)

3.74

ALogP

HBA

HBD

70.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.85	5.76	1400.0	3
HeLa CHEMBL399	IC50	5.8	5.8	1600.0	1
L1210 CHEMBL386	IC50	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1400.0	nM	5.85	Cytotoxicity against human CEM/0 cells assessed as growth inhibition after 48 hr...	24164557
HeLa	IC50	=	1600.0	nM	5.8	Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs...	24164557
NON-PROTEIN TARGET	IC50	=	1700.0	nM	5.77	Cytotoxicity against human Molt4/C8 cells assessed as growth inhibition after 48...	24164557
L1210	IC50	=	1900.0	nM	5.72	Cytotoxicity against mouse L1210 cells assessed as growth inhibition after 48 hr...	24164557
NON-PROTEIN TARGET	IC50	=	2200.0	nM	5.66	Cytotoxicity against mouse FM3A/0 cells assessed as growth inhibition after 48 h...	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