Compound Detail

CHEMBL3633429

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COc1ccc(Oc2cc(NS(=O)(=O)c3ccc(C)cc3)c3ncccc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3633429
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOROTGIUNHRAMJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

5.14

ALogP

HBA

HBD

77.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinases regulatory subunit 1/S-phase kinase-associated protein 2 CHEMBL3885558	IC50	5.94	5.94	1150.0	1
NCI-H1299 CHEMBL612255	IC50	4.95	4.95	11340.0	1
A549 CHEMBL392	IC50	4.77	4.77	16920.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinases regulatory subunit 1/S-phase kinase-associated protein 2	IC50	=	1150.0	nM	5.94	Inhibition of Cks1-Skp2 (unknown origin) interaction after 30 mins by ELISA	26463131
NCI-H1299	IC50	=	11340.0	nM	4.95	Antiproliferative activity against human H1299 cells after 2 days	26463131
A549	IC50	=	16920.0	nM	4.77	Antiproliferative activity against human A549 cells after 2 days	26463131

PubMed	DOI	Target Context	# Activities
26463131	10.1016/j.bmcl.2015.09.067	Cyclin-dependent kinases regulatory subunit 1/S-phase kinase-associated protein 2	3
26463131	10.1016/j.bmcl.2015.09.067	A549	2
26463131	10.1016/j.bmcl.2015.09.067	NON-PROTEIN TARGET	1
26463131	10.1016/j.bmcl.2015.09.067	NCI-H1299	1

Data from ChEMBL 36 via Core Engine