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Compound Detail

CHEMBL448060

ISOIMPERATORIN
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CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448060
Name ISOIMPERATORIN
Phase Preclinical
Structure Type MOL
InChI Key IGWDEVSBEKYORK-UHFFFAOYSA-N
7
Targets
12
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
3.88
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H14O4
MW 270.28
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 1.43

Activity Summary

IC50 9 meas. best 5.58
EC50 2 meas. best 5.46
Ki 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL5314326
 IC50 5.58 5.58 2600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.46 5.25 3500.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.38 5.38 4200.0 1
Cytochrome P450 1B1
CHEMBL4878
 Ki 5.22 5.22 6000.0 1
Cholinesterase
CHEMBL5763
 IC50 4.64 4.64 23100.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.59 4.59 25600.0 1
Unchecked
CHEMBL612545
 IC50 4.44 4.32 36430.0 2
Acetylcholinesterase
CHEMBL220
 IC50 4.16 4.16 69000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 2600.0 nM 5.58 Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/CB... 29975532
NON-PROTEIN TARGET EC50 = 3500.0 nM 5.46 Neuroprotective activity in human SH-SY5Y cells assessed as reduction in oxygen ... 27420919
NON-PROTEIN TARGET IC50 = 4200.0 nM 5.38 Antiinflammatory activity in human neutrophil assessed as inhibition of FMLP/CB-... 24798144
Cytochrome P450 1B1 Ki = 6000.0 nM 5.22 Competitive inhibition of CYP1B1 (unknown origin) expressed in yeast microsomes ... 28458135
NON-PROTEIN TARGET EC50 = 9200.0 nM 5.04 Neuroprotective activity in human SH-SY5Y cells assessed as reduction in 6-OHDA-... 27420919
Cholinesterase IC50 = 23100.0 nM 4.64 Inhibition of horse serum BChE after 2 mins by Ellman's reaction 20964319
Acetylcholinesterase IC50 = 25600.0 nM 4.59 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 30686752
Unchecked IC50 = 36430.0 nM 4.44 Inhibition of urease (unknown origin) 38704935
Unchecked IC50 = 63700.0 nM 4.2 Antioxidant activity assessed as inhibition of ferrous chloride-induced lipid pe... 28885836
Acetylcholinesterase IC50 = 69000.0 nM 4.16 Inhibition of AChE by spectrophotometry 11374978

Literature References

PubMed DOI Target Context # Activities
31464439 10.1021/acs.jnatprod.9b00547 HepG2 3
30686752 10.1016/j.bmcl.2019.01.016 Amine oxidase [flavin-containing] A 3
29730190 10.1016/j.ejmech.2018.04.051 Melan-a 3
27420919 10.1021/acs.jnatprod.6b00204 NON-PROTEIN TARGET 3
19939683 10.1016/j.bmc.2009.10.004 Beta-secretase 1 2
30070833 10.1021/acs.jnatprod.8b00405 MIA PaCa-2 2
30070833 10.1021/acs.jnatprod.8b00405 PSN1 2
30070833 10.1021/acs.jnatprod.8b00405 PANC-1 2
30686752 10.1016/j.bmcl.2019.01.016 Amine oxidase [flavin-containing] B 2
29975532 10.1021/acs.jnatprod.7b00938 Neutrophil 2
24798144 10.1021/np500088u NON-PROTEIN TARGET 2
21625478 10.1371/journal.pone.0019825 Polymerase acidic protein 2
28885836 10.1021/acs.jnatprod.7b00322 Unchecked 1
38704935 10.1016/j.ejmech.2024.116436 Unchecked 1
29975532 10.1021/acs.jnatprod.7b00938 A549 1
29975532 10.1021/acs.jnatprod.7b00938 MDA-MB-231 1
23369537 10.1016/j.bmcl.2012.12.096 Mycobacterium tuberculosis 1
22222157 10.1016/j.bmc.2011.12.002 Beta-secretase 1 1
21627108 10.1021/np200072a NON-PROTEIN TARGET 1
20964319 10.1021/np100531x Cholinesterase 1

Data from ChEMBL 36 via Core Engine