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Compound Detail

CHEMBL3086609

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CC1(C)CC[C@]2(C(=O)OCCCCCl)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 CHEMBL3086609
Phase Preclinical
Structure Type MOL
InChI Key PWHWBHISQZPCOY-LULZRBEKSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

563.3
MW (Da)
7.68
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H55ClO4
MW 563.26
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.86

Activity Summary

IC50 9 meas. best 5.19
Ki 1 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 Ki 5.78 5.78 1680.0 1
A2780
CHEMBL614004
 IC50 5.19 5.19 6500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.08 5.08 8400.0 1
8505C
CHEMBL1075387
 IC50 5.07 5.07 8500.0 1
MCF7
CHEMBL387
 IC50 5.07 5.07 8600.0 1
HT-29
CHEMBL384
 IC50 5.05 5.05 8900.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.98 4.98 10450.0 1
A549
CHEMBL392
 IC50 4.91 4.91 12200.0 1
ADMET
CHEMBL612558
 IC50 4.89 4.89 12900.0 1
NIH3T3
CHEMBL614822
 IC50 4.89 4.89 12900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Ki = 1680.0 nM 5.78 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
A2780 IC50 = 6500.0 nM 5.19 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 24161703
NON-PROTEIN TARGET IC50 = 8400.0 nM 5.08 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 24161703
MCF7 IC50 = 8600.0 nM 5.07 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 24161703
8505C IC50 = 8500.0 nM 5.07 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 24161703
HT-29 IC50 = 8900.0 nM 5.05 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 24161703
Acetylcholinesterase IC50 = 10450.0 nM 4.98 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
A549 IC50 = 12200.0 nM 4.91 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 24161703
NIH3T3 IC50 = 12900.0 nM 4.89 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 24161703
ADMET IC50 = 12900.0 nM 4.89 Cytotoxic activity against mouse NIH/3T3 cells by SRB assay 26383128

Literature References

PubMed DOI Target Context # Activities
26383128 10.1016/j.ejmech.2015.09.007 Acetylcholinesterase 3
26383128 10.1016/j.ejmech.2015.09.007 Cholinesterase 2
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 8505C 1
24161703 10.1016/j.ejmech.2013.10.016 NON-PROTEIN TARGET 1
24161703 10.1016/j.ejmech.2013.10.016 A2780 1
26383128 10.1016/j.ejmech.2015.09.007 Carbonic anhydrase 2 1
26383128 10.1016/j.ejmech.2015.09.007 Unchecked 1
26383128 10.1016/j.ejmech.2015.09.007 Papain 1
26383128 10.1016/j.ejmech.2015.09.007 ADMET 1

Data from ChEMBL 36 via Core Engine