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Compound Detail

CHEMBL3086615

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CC1(C)CC[C@]2(C(=O)OCC3CCCCC3)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 CHEMBL3086615
Phase Preclinical
Structure Type MOL
InChI Key GEJFJWCVMROOKA-IOSPBWAASA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

568.9
MW (Da)
8.24
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H60O4
MW 568.88
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 2.70

Activity Summary

IC50 8 meas. best 5.44
Ki 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.44 5.44 3600.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 5.41 5.41 3870.0 1
8505C
CHEMBL1075387
 IC50 5.23 5.23 5900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.1 5.1 8000.0 1
MCF7
CHEMBL387
 IC50 5.09 5.09 8200.0 1
HT-29
CHEMBL384
 IC50 5.03 5.03 9300.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 5.0 5.0 10020.0 1
A549
CHEMBL392
 IC50 4.98 4.98 10500.0 1
NIH3T3
CHEMBL614822
 IC50 4.92 4.92 11900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 3600.0 nM 5.44 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 24161703
Acetylcholinesterase IC50 = 3870.0 nM 5.41 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
8505C IC50 = 5900.0 nM 5.23 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 24161703
NON-PROTEIN TARGET IC50 = 8000.0 nM 5.1 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 24161703
MCF7 IC50 = 8200.0 nM 5.09 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 24161703
HT-29 IC50 = 9300.0 nM 5.03 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 24161703
Acetylcholinesterase Ki = 10020.0 nM 5.0 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
A549 IC50 = 10500.0 nM 4.98 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 24161703
NIH3T3 IC50 = 11900.0 nM 4.92 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 A549 1
24161703 10.1016/j.ejmech.2013.10.016 HT-29 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 8505C 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