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Compound Detail

CHEMBL374047

MOSCATILIN
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COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374047
Name MOSCATILIN
Phase Preclinical
Structure Type MOL
InChI Key YTRAYUIKLRABOQ-UHFFFAOYSA-N
19
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
2.91
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H20O5
MW 304.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.66

Activity Summary

IC50 25 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.47 6.6233 34.0 3
HL-60
CHEMBL383
 IC50 7.09 7.09 82.0 1
MDA-MB-231
CHEMBL400
 IC50 7.09 7.09 82.0 1
Ileum
CHEMBL613680
 IC50 6.25 6.25 560.0 1
A549
CHEMBL392
 IC50 5.68 5.46 2100.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.66 4.935 2180.0 2
HCT-116
CHEMBL394
 IC50 5.64 5.64 2290.0 1
FaDu
CHEMBL612250
 IC50 5.59 5.59 2550.0 1
HepG2
CHEMBL395
 IC50 5.52 5.47 3020.0 2
MKN-45
CHEMBL614354
 IC50 5.46 5.46 3510.0 1
SMMC-7721
CHEMBL613831
 IC50 5.39 5.39 4070.0 1
Mus musculus
CHEMBL375
 IC50 5.36 5.36 4400.0 1
MCF7
CHEMBL387
 IC50 5.21 5.21 6200.0 1
SW480
CHEMBL612544
 IC50 5.16 5.16 6880.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.84 4.84 14500.0 1
No relevant target
CHEMBL2362975
 IC50 4.77 4.77 17100.0 1
RAW264.7
CHEMBL612557
 IC50 4.56 4.56 27600.0 1
NCI-H23
CHEMBL614997
 IC50 4.48 4.48 33410.0 1
RAW
CHEMBL614631
 IC50 4.43 4.43 36800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 34.0 nM 7.47 Inhibition of pyruvate carboxylase in human HCCLM3 cells measured upto 24 hrs by... 34931827
MDA-MB-231 IC50 = 82.0 nM 7.09 Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... 31047774
HL-60 IC50 = 82.0 nM 7.09 Anti-cancer activity against human HL-60 cells 32711292
Unchecked IC50 = 191.0 nM 6.72 Inhibition of pyruvate carboxylase in human HCCLM3 cell lysate measured upto 24 ... 34931827
Ileum IC50 = 560.0 nM 6.25 Spasmolytic activity in guinea pig ileum assessed as inhibition of spontaneous c... 14987052
A549 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 31047774
Unchecked IC50 = 2092.0 nM 5.68 Antiproliferative activity against human HCCLM3 cells assessed as inhibition of ... 34931827
NON-PROTEIN TARGET IC50 = 2180.0 nM 5.66 Cytotoxicity against human HL60 cells assessed as reduction in cell number 25316316
HCT-116 IC50 = 2290.0 nM 5.64 Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT... 31047774
FaDu IC50 = 2550.0 nM 5.59 Cytotoxicity against human FaDu cells assessed as cell viability incubated for 2... 32711292
HepG2 IC50 = 3020.0 nM 5.52 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 34931827
MKN-45 IC50 = 3510.0 nM 5.46 Antiproliferative activity against human MKN45 cells incubated for 72 hrs by MTT... 31047774
HepG2 IC50 = 3760.0 nM 5.42 Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT... 31047774
SMMC-7721 IC50 = 4070.0 nM 5.39 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell number 25316316
Mus musculus IC50 = 4400.0 nM 5.36 Cytotoxicity against mouse RAW264.7 cells assessed as decrease in cell prolifera... 27777005
A549 IC50 = 5730.0 nM 5.24 Cytotoxicity against human A549 cells assessed as reduction in cell number 25316316
MCF7 IC50 = 6200.0 nM 5.21 Cytotoxicity against human MCF7 cells assessed as reduction in cell number 25316316
SW480 IC50 = 6880.0 nM 5.16 Cytotoxicity against human SW480 cells assessed as reduction in cell number 25316316
Radical scavenging activity IC50 = 14500.0 nM 4.84 Antioxidant activity assessed by DPPH radical scavenging assay 17253844
No relevant target IC50 = 17100.0 nM 4.77 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 32711292

Literature References

PubMed DOI Target Context # Activities
7798962 10.1021/np50111a014 NON-PROTEIN TARGET 16
31291099 10.1021/acs.jnatprod.9b00375 Glycogen synthase kinase-3 beta 14
31291099 10.1021/acs.jnatprod.9b00375 Mus musculus 10
31291099 10.1021/acs.jnatprod.9b00375 SH-SY5Y 8
27777005 10.1016/j.bmcl.2016.10.034 Mus musculus 5
31291099 10.1021/acs.jnatprod.9b00375 N2a 4
27777005 10.1016/j.bmcl.2016.10.034 NON-PROTEIN TARGET 4
14987052 10.1021/np030303h Ileum 3
34931827 10.1021/acs.jmedchem.1c01605 Unchecked 3
31291099 10.1021/acs.jnatprod.9b00375 ADMET 2
25316316 10.1016/j.bmcl.2014.09.052 MCF7 1
31291099 10.1021/acs.jnatprod.9b00375 c-Jun N-terminal kinase, JNK 1
27777005 10.1016/j.bmcl.2016.10.034 RAW264.7 1
25316316 10.1016/j.bmcl.2014.09.052 SW480 1
17253844 10.1021/np060449r Radical scavenging activity 1
25316316 10.1016/j.bmcl.2014.09.052 NON-PROTEIN TARGET 1
25316316 10.1016/j.bmcl.2014.09.052 SMMC-7721 1
32711292 10.1016/j.ejmech.2020.112530 No relevant target 1
10514302 10.1021/np990025f NON-PROTEIN TARGET 1
17253844 10.1021/np060449r RAW 1

Data from ChEMBL 36 via Core Engine