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Compound Detail

CHEMBL3086602

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CC1(C)CC[C@]2(C(=O)OCCCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086602
Phase Preclinical
Structure Type MOL
InChI Key ZWXRKXDTNZNWAV-RBNDYAJOSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

530.8
MW (Da)
6.05
ALogP
5
HBA
3
HBD
87.0
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 C33H54O5
MW 530.79
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.08

Activity Summary

IC50 8 meas. best 4.86
Ki 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 4.86 4.86 13760.0 1
A2780
CHEMBL614004
 IC50 4.74 4.74 18100.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 4.7 4.7 20120.0 1
A549
CHEMBL392
 IC50 4.52 4.52 30300.0 1
HT-29
CHEMBL384
 IC50 4.51 4.51 30900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.5 4.5 31600.0 1
NIH3T3
CHEMBL614822
 IC50 4.49 4.49 32600.0 1
MCF7
CHEMBL387
 IC50 4.44 4.44 36000.0 1
8505C
CHEMBL1075387
 IC50 4.43 4.43 37300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 13760.0 nM 4.86 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
A2780 IC50 = 18100.0 nM 4.74 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 24161703
Acetylcholinesterase Ki = 20120.0 nM 4.7 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
A549 IC50 = 30300.0 nM 4.52 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 24161703
HT-29 IC50 = 30900.0 nM 4.51 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 24161703
NON-PROTEIN TARGET IC50 = 31600.0 nM 4.5 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 24161703
NIH3T3 IC50 = 32600.0 nM 4.49 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 24161703
MCF7 IC50 = 36000.0 nM 4.44 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 24161703
8505C IC50 = 37300.0 nM 4.43 Cytotoxicity against human 8505C 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 8505C 1
24161703 10.1016/j.ejmech.2013.10.016 MCF7 1
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 HT-29 1
24161703 10.1016/j.ejmech.2013.10.016 A549 1
24161703 10.1016/j.ejmech.2013.10.016 A2780 1
26383128 10.1016/j.ejmech.2015.09.007 Cholinesterase 1

Data from ChEMBL 36 via Core Engine