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Compound Detail

CHEMBL1254269

MALABARICONE A
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O=C(CCCCCCCCc1ccccc1)c1c(O)cccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1254269
Name MALABARICONE A
Phase Preclinical
Structure Type MOL
InChI Key IAXIHKJASWPASP-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
5.25
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H26O3
MW 326.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.38

Activity Summary

IC50 9 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylcholine:ceramide cholinephosphotransferase 2
CHEMBL3112379
 IC50 6.0 5.7 1000.0 2
Acetylcholinesterase
CHEMBL220
 IC50 5.88 5.88 1310.0 1
Phosphatidylcholine:ceramide cholinephosphotransferase 1
CHEMBL3611965
 IC50 5.7 5.55 2000.0 2
Pancreatic alpha-amylase
CHEMBL5730
 IC50 4.72 4.72 19070.0 1
Albumin
CHEMBL3728
 IC50 4.71 4.71 19280.0 1
Cholinesterase
CHEMBL5763
 IC50 4.41 4.41 39210.0 1
Unchecked
CHEMBL612545
 IC50 4.04 4.04 91440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylcholine:ceramide cholinephosphotransferase 2 IC50 = 1000.0 nM 6.0 Noncompetitive inhibition of SMS2 (unknown origin) stably expressed in mouse ZS ... 31413799
Acetylcholinesterase IC50 = 1310.0 nM 5.88 Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate ... 27236720
Phosphatidylcholine:ceramide cholinephosphotransferase 1 IC50 = 2000.0 nM 5.7 Noncompetitive inhibition of SMS1 (unknown origin) stably expressed in mouse ZS ... 31413799
Phosphatidylcholine:ceramide cholinephosphotransferase 1 IC50 = 4000.0 nM 5.4 Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-... 31413799
Phosphatidylcholine:ceramide cholinephosphotransferase 2 IC50 = 4000.0 nM 5.4 Inhibition of SMS2 (unknown origin) stably expressed in mouse ZS cells using C6-... 31413799
Pancreatic alpha-amylase IC50 = 19070.0 nM 4.72 Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 3... 29789207
Albumin IC50 = 19280.0 nM 4.71 Antiglycation activity in bovine serum albumin assessed as inhibition of advance... 29789207
Cholinesterase IC50 = 39210.0 nM 4.41 Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate... 27236720
Unchecked IC50 = 91440.0 nM 4.04 Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl alpha-D-gluco... 29789207

Literature References

PubMed DOI Target Context # Activities
29789207 10.1016/j.bmc.2018.05.020 L6 5
20805034 10.1016/j.bmc.2010.08.011 Nucleic Acid 3
20805034 10.1016/j.bmc.2010.08.011 MCF7 2
27236720 10.1016/j.bmcl.2016.05.046 Cholinesterase 2
27236720 10.1016/j.bmcl.2016.05.046 Acetylcholinesterase 2
27236720 10.1016/j.bmcl.2016.05.046 Unchecked 2
31413799 10.1021/acsmedchemlett.9b00171 Phosphatidylcholine:ceramide cholinephosphotransferase 1 2
31413799 10.1021/acsmedchemlett.9b00171 Phosphatidylcholine:ceramide cholinephosphotransferase 2 2
22280816 10.1016/j.ejmech.2011.12.029 Mycobacterium tuberculosis 1
29789207 10.1016/j.bmc.2018.05.020 Pancreatic alpha-amylase 1
29789207 10.1016/j.bmc.2018.05.020 Unchecked 1
29789207 10.1016/j.bmc.2018.05.020 Albumin 1

Data from ChEMBL 36 via Core Engine