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Compound Detail

CHEMBL3086603

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CC1(C)CC[C@]2(C(=O)OCCCCl)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 CHEMBL3086603
Phase Preclinical
Structure Type MOL
InChI Key DZZYKCJDLIGXJS-RBNDYAJOSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

549.2
MW (Da)
7.29
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.17
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 C33H53ClO4
MW 549.24
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 2.91

Activity Summary

IC50 8 meas. best 5.39
Ki 1 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 5.39 5.39 4070.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 5.06 5.06 8760.0 1
8505C
CHEMBL1075387
 IC50 4.94 4.94 11600.0 1
HT-29
CHEMBL384
 IC50 4.94 4.94 11400.0 1
A2780
CHEMBL614004
 IC50 4.92 4.92 12100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.91 4.91 12400.0 1
MCF7
CHEMBL387
 IC50 4.86 4.86 13800.0 1
A549
CHEMBL392
 IC50 4.85 4.85 14000.0 1
NIH3T3
CHEMBL614822
 IC50 4.76 4.76 17300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 4070.0 nM 5.39 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
Acetylcholinesterase Ki = 8760.0 nM 5.06 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
8505C IC50 = 11600.0 nM 4.94 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 24161703
HT-29 IC50 = 11400.0 nM 4.94 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 24161703
A2780 IC50 = 12100.0 nM 4.92 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 24161703
NON-PROTEIN TARGET IC50 = 12400.0 nM 4.91 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 24161703
MCF7 IC50 = 13800.0 nM 4.86 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 24161703
A549 IC50 = 14000.0 nM 4.85 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 24161703
NIH3T3 IC50 = 17300.0 nM 4.76 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 24161703

Literature References

PubMed DOI Target Context # Activities
24161703 10.1016/j.ejmech.2013.10.016 HT-29 6
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 A549 1
24161703 10.1016/j.ejmech.2013.10.016 MCF7 1
24161703 10.1016/j.ejmech.2013.10.016 NON-PROTEIN TARGET 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