Compound Detail

CHEMBL487805

SCUTELLARIN

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O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL487805
Name	SCUTELLARIN
Phase	Preclinical
Structure Type	MOL
InChI Key	DJSISFGPUUYILV-ZFORQUDYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

462.4

MW (Da)

-0.15

ALogP

HBA

HBD

207.3

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C21H18O12
MW	462.36
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	1.82

Activity Summary

IC50 16 meas. best 5.0

Ki 7 meas. best 4.59

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	5.0	5.0	10000.0	1
METTL3/METTL14 CHEMBL4106140	IC50	4.72	4.7067	19230.0	3
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	4.71	4.71	19710.0	1
Solute carrier organic anion transporter family member 2B1 CHEMBL1743124	Ki	4.59	4.59	25900.0	1
Radical scavenging activity CHEMBL613712	IC50	4.57	4.57	26780.0	1
No relevant target CHEMBL2362975	IC50	4.55	4.55	27930.0	2
Neuraminidase CHEMBL6135	IC50	4.33	4.2833	47300.0	3
HepG2 CHEMBL395	IC50	4.25	4.25	56090.0	1
ADMET CHEMBL612558	Ki	4.22	4.16	59500.0	2
5-hydroxytryptamine receptor 7 CHEMBL3155	IC50	4.2	4.2	63400.0	1
PC-3 CHEMBL390	IC50	4.14	4.14	72900.0	1
ATP-binding cassette sub-family C member 2 CHEMBL5748	IC50	4.12	4.12	75000.0	1
HCT-116 CHEMBL394	IC50	4.11	4.11	77000.0	1
UDP-glucuronosyltransferase 1A1 CHEMBL1287617	Ki	4.01	4.01	96600.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Cmax	4.0	nM	Homo sapiens
F	0.4	%	Canis lupus familiaris
F	0.4	%	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	10000.0	nM	5.0	Inhibition of human BCRP-mediated methotrexate transport using inside-out membra...	22822035
METTL3/METTL14	IC50	=	19230.0	nM	4.72	Inhibition of METTL3/METTL14 (unknown origin) using RNA 5'-GGACUGGACUGGACU-3' as...	36692498
ATP-dependent translocase ABCB1	IC50	=	19710.0	nM	4.71	Inhibition of human recombinant P-gp ATPase activity in isolated membranes incub...	38389870
METTL3/METTL14	IC50	=	19900.0	nM	4.7	Inhibition of full length His-tagged METTL3 co-expressed with full length FLAG-t...	38805939
METTL3/METTL14	IC50	=	19930.0	nM	4.7	Inhibition of METTL3/METTL14 (unknown origin) using SAM and 5'-GGACUGGACUGGACUGG...	39291017
Solute carrier organic anion transporter family member 2B1	Ki	=	25900.0	nM	4.59	Drug uptake assessed as OATP2B1 (unknown origin)-mediated drug transport express...	22822035
Radical scavenging activity	IC50	=	26780.0	nM	4.57	Antioxidant activity assessed as inhibition of DPPH-radical production	23177255
No relevant target	IC50	=	27930.0	nM	4.55	Antioxidant activity assessed as DPPH radical scavenging by spectrophotometric a...	26455656
No relevant target	IC50	=	27930.0	nM	4.55	Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins	26523667
Neuraminidase	IC50	=	47300.0	nM	4.33	Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-A...	18640042
Neuraminidase	IC50	=	50600.0	nM	4.3	Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA s...	18640042
HepG2	IC50	=	56090.0	nM	4.25	Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay	28458133
Neuraminidase	IC50	=	59900.0	nM	4.22	Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-AN...	18640042
ADMET	Ki	=	59500.0	nM	4.22	Drug metabolism in human intestinal microsomes assessed as formation of scutella...	22822035
5-hydroxytryptamine receptor 7	IC50	=	63400.0	nM	4.2	Displacement of [3H]LSD from human 5HT7 receptor expressed in CHO cells	12713409
PC-3	IC50	=	72900.0	nM	4.14	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	28458133
ATP-binding cassette sub-family C member 2	IC50	=	75000.0	nM	4.12	Inhibition of human MRP2-mediated estradiol-17beta-D-glucuronide formation using...	22822035
HCT-116	IC50	=	77000.0	nM	4.11	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	28458133
ADMET	Ki	=	79000.0	nM	4.1	Drug metabolism in rat intestinal microsomes assessed as formation of scutellare...	22822035
UDP-glucuronosyltransferase 1A1	Ki	=	96600.0	nM	4.01	Drug metabolism assessed as human recombinant UGT1A1-mediated formation of scute...	22822035

Literature References

PubMed	DOI	Target Context	# Activities
22051066	10.1016/j.ejmech.2011.10.016	Unchecked	11
22822035	10.1124/dmd.112.047183	Solute carrier organic anion transporter family member 2B1	9
23521110	10.1021/np300889y	3T3-L1	8
22822035	10.1124/dmd.112.047183	ADMET	8
22822035	10.1124/dmd.112.047183	Liver microsome	8
26455656	10.1016/j.bmc.2015.09.047	NON-PROTEIN TARGET	6
26523667	10.1016/j.ejmech.2015.10.039	No relevant target	5
26523667	10.1016/j.ejmech.2015.10.039	Plasma	4
23177255	10.1016/j.bmcl.2012.11.002	Plasma	4
22822035	10.1124/dmd.112.047183	UDP-glucuronosyltransferase 1A10	4
22822035	10.1124/dmd.112.047183	UDP-glucuronosyltransferase 1A1	4
18640042	10.1016/j.bmc.2008.06.049	Neuraminidase	3
22578462	10.1016/j.bmcl.2012.04.081	Unchecked	3
22822035	10.1124/dmd.112.047183	UDP-glucuronosyltransferase 1A8	3
22822035	10.1124/dmd.112.047183	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
22822035	10.1124/dmd.112.047183	ATP-binding cassette sub-family C member 2	2
22822035	10.1124/dmd.112.047183	Homo sapiens	2
22822035	10.1124/dmd.112.047183	ATP-binding cassette sub-family C member 3	2
23177255	10.1016/j.bmcl.2012.11.002	PC-12	2
22137340	10.1016/j.bmcl.2011.11.041	Estrogen receptor	2

Data from ChEMBL 36 via Core Engine