Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3086607

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086607
Phase Preclinical
Structure Type MOL
InChI Key JRENORWFQHGEGQ-LULZRBEKSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

526.8
MW (Da)
7.24
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H54O4
MW 526.80
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.02

Activity Summary

IC50 8 meas. best 5.2
Ki 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 Ki 5.48 5.48 3310.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 5.2 5.2 6250.0 1
8505C
CHEMBL1075387
 IC50 5.15 5.15 7100.0 1
A2780
CHEMBL614004
 IC50 5.1 5.1 8000.0 1
HT-29
CHEMBL384
 IC50 5.0 5.0 10100.0 1
MCF7
CHEMBL387
 IC50 4.9 4.9 12700.0 1
A549
CHEMBL392
 IC50 4.89 4.89 12800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.88 4.88 13300.0 1
NIH3T3
CHEMBL614822
 IC50 4.85 4.85 14100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Ki = 3310.0 nM 5.48 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
Acetylcholinesterase IC50 = 6250.0 nM 5.2 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
8505C IC50 = 7100.0 nM 5.15 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 24161703
A2780 IC50 = 8000.0 nM 5.1 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 24161703
HT-29 IC50 = 10100.0 nM 5.0 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 24161703
MCF7 IC50 = 12700.0 nM 4.9 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 24161703
A549 IC50 = 12800.0 nM 4.89 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 24161703
NON-PROTEIN TARGET IC50 = 13300.0 nM 4.88 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 24161703
NIH3T3 IC50 = 14100.0 nM 4.85 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 24161703

Literature References

PubMed DOI Target Context # Activities
26383128 10.1016/j.ejmech.2015.09.007 Acetylcholinesterase 3
24161703 10.1016/j.ejmech.2013.10.016 NIH3T3 1
24161703 10.1016/j.ejmech.2013.10.016 NON-PROTEIN TARGET 1
24161703 10.1016/j.ejmech.2013.10.016 A549 1
24161703 10.1016/j.ejmech.2013.10.016 MCF7 1
24161703 10.1016/j.ejmech.2013.10.016 HT-29 1
24161703 10.1016/j.ejmech.2013.10.016 A2780 1
24161703 10.1016/j.ejmech.2013.10.016 8505C 1
26383128 10.1016/j.ejmech.2015.09.007 Cholinesterase 1

Data from ChEMBL 36 via Core Engine