Compound Detail

CHEMBL3623800

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COc1cc2c3c(c4ccc(NS(=O)(=O)c5ccccc5)cc4c2cc1OC)CN1CCCCC1C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3623800
Phase	Preclinical
Structure Type	MOL
InChI Key	HRSHFNFGNOBKPJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.6

MW (Da)

5.72

ALogP

HBA

HBD

67.9

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	7.04	7.04	92.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.0	7.0	99.5	1
A549 CHEMBL392	IC50	7.0	7.0	99.9	1
HCT-116 CHEMBL394	IC50	7.0	7.0	99.6	1
CAKI-1 CHEMBL614067	IC50	7.0	7.0	99.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	92.0	nM	7.04	Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ...	26393416
NON-PROTEIN TARGET	IC50	=	99.48	nM	7.0	Cytotoxicity against human SKHEP1 cells assessed as growth inhibition after 72 h...	26393416
CAKI-1	IC50	=	99.45	nM	7.0	Cytotoxicity against human Caki1 cells assessed as growth inhibition after 72 hr...	26393416
HCT-116	IC50	=	99.62	nM	7.0	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h...	26393416
A549	IC50	=	99.93	nM	7.0	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	26393416

PubMed	DOI	Target Context	# Activities
26393416	10.1021/acs.jmedchem.5b00764	NON-PROTEIN TARGET	2
26393416	10.1021/acs.jmedchem.5b00764	MDA-MB-231	1
26393416	10.1021/acs.jmedchem.5b00764	PC-3	1
26393416	10.1021/acs.jmedchem.5b00764	CAKI-1	1
26393416	10.1021/acs.jmedchem.5b00764	HCT-116	1
26393416	10.1021/acs.jmedchem.5b00764	A549	1

Data from ChEMBL 36 via Core Engine