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Compound Detail

CHEMBL24686

TERRITREM B
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COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24686
Name TERRITREM B
Phase Preclinical
Structure Type MOL
InChI Key PBXNNDFKPQPJBB-VJLHXPKFSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
3.45
ALogP
9
HBA
2
HBD
124.7
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H34O9
MW 526.58
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 1.91

Activity Summary

IC50 9 meas. best 8.22
Ki 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 Ki 8.77 8.77 1.7 1
Acetylcholinesterase
CHEMBL220
 IC50 8.22 8.1467 6.0 3
Acetylcholinesterase
CHEMBL4078
 IC50 6.58 6.58 260.0 2
Unchecked
CHEMBL612545
 IC50 5.27 4.94 5400.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Ki = 1.7 nM 8.77 Inhibition of human acetylcholinesterase 24900610
Acetylcholinesterase IC50 = 6.0 nM 8.22 Inhibition of AChE-induced amyloid beta aggregation 21216144
Acetylcholinesterase IC50 = 7.6 nM 8.12 Inhibition of human AChE 26159481
Acetylcholinesterase IC50 = 8.0 nM 8.1 Inhibitory activity against Acetylcholinesterase 10890154
Acetylcholinesterase IC50 = 260.0 nM 6.58 Inhibition of electric eel AChE by Ellman's method 9287420
Acetylcholinesterase IC50 = 260.0 nM 6.58 Inhibition of electric eel AChE by Ellman's method 7673929
Unchecked IC50 = 5400.0 nM 5.27 Neuroprotective activity in C57BL/6J mouse primary neocortical neurons assessed ... 36729068
Unchecked IC50 = 8600.0 nM 5.07 Neuroprotective activity in C57BL/6J mouse primary neocortical neurons assessed ... 36729068
Unchecked IC50 = 14000.0 nM 4.85 Neuroprotective activity in C57BL/6J mouse primary neocortical neurons assessed ... 36729068
Unchecked IC50 = 27000.0 nM 4.57 Neuroprotective activity in C57BL/6J mouse primary neocortical neurons assessed ... 36729068

Literature References

PubMed DOI Target Context # Activities
36729068 10.1021/acs.jnatprod.2c01028 Unchecked 4
7673929 10.1021/np50120a006 Acetylcholinesterase 2
10890154 10.1016/s0960-894x(00)00218-3 Acetylcholinesterase 1
10890154 10.1016/s0960-894x(00)00218-3 Sterol O-acyltransferase 1 1
9287420 10.1021/np9701236 Acetylcholinesterase 1
21216144 10.1016/j.bmcl.2010.12.041 Acetylcholinesterase 1
24900610 10.1021/ml400304w Acetylcholinesterase 1
26159481 10.1016/j.bmcl.2015.06.047 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine