Compound Detail

CHEMBL3099855

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3099855
Phase	Preclinical
Structure Type	MOL
InChI Key	SJROPSVSHNMGJX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

541.4

MW (Da)

4.54

ALogP

HBA

HBD

83.1

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.7	6.7	200.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.51	6.4733	310.0	3
L1210 CHEMBL386	IC50	6.39	6.39	410.0	1
K562 CHEMBL385	IC50	6.11	6.11	780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	200.0	nM	6.7	Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs...	24164557
NON-PROTEIN TARGET	IC50	=	310.0	nM	6.51	Cytotoxicity against human CEM/0 cells assessed as growth inhibition after 48 hr...	24164557
NON-PROTEIN TARGET	IC50	=	330.0	nM	6.48	Cytotoxicity against human Molt4/C8 cells assessed as growth inhibition after 48...	24164557
NON-PROTEIN TARGET	IC50	=	370.0	nM	6.43	Cytotoxicity against mouse FM3A/0 cells assessed as growth inhibition after 48 h...	24164557
L1210	IC50	=	410.0	nM	6.39	Cytotoxicity against mouse L1210 cells assessed as growth inhibition after 48 hr...	24164557
K562	IC50	=	780.0	nM	6.11	Antiproliferative activity against human K562 cells after 48 hrs by trypan blue ...	26629859

PubMed	DOI	Target Context	# Activities
26629859	10.1016/j.ejmech.2015.11.022	K562	5
24164557	10.1021/jm4013938	NON-PROTEIN TARGET	3
24164557	10.1021/jm4013938	HeLa	1
24164557	10.1021/jm4013938	L1210	1
26629859	10.1016/j.ejmech.2015.11.022	Signal transducer and activator of transcription 5A	1

Data from ChEMBL 36 via Core Engine