Compound Detail

CHEMBL5405542

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NC(=O)CNC(=O)c1ccc(COc2cccc(OCc3ccccc3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5405542
Phase	Preclinical
Structure Type	MOL
InChI Key	REWONNCHJQBLAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.4

MW (Da)

3.06

ALogP

HBA

HBD

90.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine kinase 2 CHEMBL3023	IC50	7.94	7.94	11.5	1
MCF7 CHEMBL387	IC50	4.69	4.69	20260.0	1
U-937 CHEMBL612794	IC50	4.49	4.49	32740.0	1
MGC-803 CHEMBL3706566	IC50	4.47	4.47	33750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine kinase 2	IC50	=	11.46	nM	7.94	Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent p...	37586181
MCF7	IC50	=	20260.0	nM	4.69	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	37586181
U-937	IC50	=	32740.0	nM	4.49	Antiproliferative activity against human U-937 cells assessed as cell growth inh...	37586181
MGC-803	IC50	=	33750.0	nM	4.47	Antiproliferative activity against human MGC-803 cells assessed as cell growth i...	37586181

PubMed	DOI	Target Context	# Activities
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	MCF7	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