Compound Detail

CHEMBL5080971

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COc1ccccc1Oc1c(N)nc(-c2cccc(Br)c2)nc1OCCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5080971
Phase	Preclinical
Structure Type	MOL
InChI Key	DHUJQOPDPSJGIF-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 6.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	6.19	6.19	650.0	1
SK-MEL-28 CHEMBL614919	IC50	5.39	5.39	4040.0	1
Deoxyhypusine synthase CHEMBL4415	IC50	5.37	5.37	4310.0	1
B16 CHEMBL381	IC50	4.66	4.66	21940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	650.0	nM	6.19	Cytotoxicity against human A-375 cells assessed as reduction in cell viability i...	34473510
SK-MEL-28	IC50	=	4040.0	nM	5.39	Cytotoxicity against human SK-MEL-28 cells assessed as reduction in cell viabili...	34473510
Deoxyhypusine synthase	IC50	=	4310.0	nM	5.37	Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assa...	34473510
B16	IC50	=	21940.0	nM	4.66	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