Compound Detail

CHEMBL276618

4-METHYLDAPHNETIN

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Cc1cc(=O)oc2c(O)c(O)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL276618
Name	4-METHYLDAPHNETIN
Phase	Preclinical
Structure Type	MOL
InChI Key	NWQBYMPNIJXFNQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

192.2

MW (Da)

1.51

ALogP

HBA

HBD

70.7

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 7 meas. best 5.0

Ki 1 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	5.68	5.68	2110.0	1
Aldo-keto reductase family 1 member B1 CHEMBL2622	IC50	5.0	5.0	10000.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	4.95	4.95	11210.0	1
No relevant target CHEMBL2362975	IC50	4.47	4.47	33460.0	1
U-937 CHEMBL612794	IC50	4.31	4.195	48650.0	2
Alpha glucosidase CHEMBL3833502	IC50	4.28	4.28	52000.0	1
Unchecked CHEMBL612545	IC50	4.28	4.28	52700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	2110.0	nM	5.68	Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human M...	33218896
Aldo-keto reductase family 1 member B1	IC50	=	10000.0	nM	5.0	Compound was tested for inhibitory concentration against rat lens aldose reducta...	3086557
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	11210.0	nM	4.95	Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human M...	33218896
No relevant target	IC50	=	33460.0	nM	4.47	Antioxidant activity assessed as DPPH radical scavenging activity measured at 50...	37252094
U-937	IC50	=	48650.0	nM	4.31	Growth inhibition of human U937 cells by [3H]thymidine incorporation assay	18060791
Unchecked	IC50	=	52700.0	nM	4.28	Inhibition of alpha-glucosidase using para-nitrophenyl substrate	21053896
Alpha glucosidase	IC50	=	52000.0	nM	4.28	Inhibition of alpha-glucosidase (unknown origin) incubated for 20 mins before pN...	30594450
U-937	IC50	=	83200.0	nM	4.08	Antiproliferative activity against human U937 cells assessed as incorporation of...	22925447

PubMed	DOI	Target Context	# Activities
22925447	10.1016/j.bmc.2012.07.043	U-937	20
18060791	10.1016/j.bmc.2007.11.038	U-937	5
12182864	10.1016/s0960-894x(02)00478-x	Rattus norvegicus	4
12182864	10.1016/s0960-894x(02)00478-x	Aflatoxin B1 aldehyde reductase member 3	3
18164200	10.1016/j.bmcl.2007.12.004	MCF7	3
22925447	10.1016/j.bmc.2012.07.043	No relevant target	3
29236486	10.1021/acs.jnatprod.7b00665	A549	3
33218896	10.1016/j.bmc.2020.115851	Induced myeloid leukemia cell differentiation protein Mcl-1	2
22925447	10.1016/j.bmc.2012.07.043	Jurkat	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
29236486	10.1021/acs.jnatprod.7b00665	Influenza A virus	2
37252094	10.1039/d3md00031a	No relevant target	1
30594450	10.1016/j.bmc.2018.12.021	Alpha glucosidase	1
29236486	10.1021/acs.jnatprod.7b00665	No relevant target	1
-	10.1039/C5MD00039D	NON-PROTEIN TARGET	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B3	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B1	1
22925447	10.1016/j.bmc.2012.07.043	PBMC	1
21053896	10.1021/jm100757r	Unchecked	1
3086557	10.1021/jm00156a031	Aldo-keto reductase family 1 member B1	1

Data from ChEMBL 36 via Core Engine