Compound Detail

CHEMBL5091549

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COc1ccccc1Oc1c(N)nc(-c2ccc(Br)cc2)nc1OCCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5091549
Phase	Preclinical
Structure Type	MOL
InChI Key	FKVIUDUVNSJZOD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.3

MW (Da)

3.66

ALogP

HBA

HBD

99.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-MEL-28 CHEMBL614919	IC50	5.36	5.36	4400.0	1
A-375 CHEMBL613859	IC50	4.99	4.99	10310.0	1
B16 CHEMBL381	IC50	4.93	4.93	11770.0	1
Deoxyhypusine synthase CHEMBL4415	IC50	4.93	4.93	11780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-MEL-28	IC50	=	4400.0	nM	5.36	Cytotoxicity against human SK-MEL-28 cells assessed as reduction in cell viabili...	34473510
A-375	IC50	=	10310.0	nM	4.99	Cytotoxicity against human A-375 cells assessed as reduction in cell viability i...	34473510
Deoxyhypusine synthase	IC50	=	11780.0	nM	4.93	Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assa...	34473510
B16	IC50	=	11770.0	nM	4.93	Cytotoxicity against mouse B16 cells assessed as reduction in cell viability inc...	34473510

PubMed	DOI	Target Context	# Activities
34473510	10.1021/acs.jmedchem.1c00582	Deoxyhypusine synthase	1
34473510	10.1021/acs.jmedchem.1c00582	B16	1
34473510	10.1021/acs.jmedchem.1c00582	A-375	1
34473510	10.1021/acs.jmedchem.1c00582	SK-MEL-28	1

Data from ChEMBL 36 via Core Engine