Compound Detail

CHEMBL5399307

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O=C(c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCC[C@@H]1CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5399307
Phase	Preclinical
Structure Type	MOL
InChI Key	ACESWRXKALYOHH-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.4

MW (Da)

3.93

ALogP

HBA

HBD

88.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine kinase 2 CHEMBL3023	IC50	8.46	8.46	3.4	1
Sphingosine kinase 1 CHEMBL4394	IC50	4.75	4.75	17680.0	1
MCF7 CHEMBL387	IC50	4.68	4.68	21100.0	1
MGC-803 CHEMBL3706566	IC50	4.45	4.45	35860.0	1
U-937 CHEMBL612794	IC50	4.29	4.29	51060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine kinase 2	IC50	=	3.431	nM	8.46	Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent p...	37586181
Sphingosine kinase 1	IC50	=	17680.0	nM	4.75	Inhibition of SphK1 (unknown origin) using D-Sph as substrate incubated for 40 m...	37586181
MCF7	IC50	=	21100.0	nM	4.68	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	37586181
MGC-803	IC50	=	35860.0	nM	4.45	Antiproliferative activity against human MGC-803 cells assessed as cell growth i...	37586181
U-937	IC50	=	51060.0	nM	4.29	Antiproliferative activity against human U-937 cells assessed as cell growth inh...	37586181

PubMed	DOI	Target Context	# Activities
37586181	10.1016/j.bmc.2023.117441	MCF7	2
37586181	10.1016/j.bmc.2023.117441	Sphingosine kinase 1	1
37586181	10.1016/j.bmc.2023.117441	Sphingosine kinase 2	1
37586181	10.1016/j.bmc.2023.117441	U-937	1
37586181	10.1016/j.bmc.2023.117441	MGC-803	1

Data from ChEMBL 36 via Core Engine