Compound Detail

CHEMBL3633439

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COc1ccc(S(=O)(=O)Nc2ccc(-c3cccnc3)c3cccnc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3633439
Phase	Preclinical
Structure Type	MOL
InChI Key	OFJDVIZGNKANHZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.4

MW (Da)

4.11

ALogP

HBA

HBD

81.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinases regulatory subunit 1/S-phase kinase-associated protein 2 CHEMBL3885558	IC50	6.24	6.24	580.0	1
NCI-H1299 CHEMBL612255	IC50	5.28	5.28	5310.0	1
A549 CHEMBL392	IC50	5.1	5.1	7940.0	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	=	580.0	nM	6.24	Inhibition of Cks1-Skp2 (unknown origin) interaction after 30 mins by ELISA	26463131
NCI-H1299	IC50	=	5310.0	nM	5.28	Antiproliferative activity against human H1299 cells after 2 days	26463131
A549	IC50	=	7940.0	nM	5.1	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