Compound Detail

CHEMBL3633440

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O=S(=O)(Nc1ccc(-c2cccnc2)c2cccnc12)c1cccc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3633440
Phase	Preclinical
Structure Type	MOL
InChI Key	RTHSEYQQWBBPHL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.4

MW (Da)

5.12

ALogP

HBA

HBD

72.0

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinases regulatory subunit 1/S-phase kinase-associated protein 2 CHEMBL3885558	IC50	6.77	6.77	170.0	1
NCI-H1299 CHEMBL612255	IC50	5.41	5.41	3900.0	1
A549 CHEMBL392	IC50	5.23	5.23	5910.0	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	=	170.0	nM	6.77	Inhibition of Cks1-Skp2 (unknown origin) interaction after 30 mins by ELISA	26463131
NCI-H1299	IC50	=	3900.0	nM	5.41	Antiproliferative activity against human H1299 cells after 2 days	26463131
A549	IC50	=	5910.0	nM	5.23	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