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Compound Detail

CHEMBL4099629

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CC(=O)OC[C@]12CC[C@@H]([C@@H](C)N)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099629
Phase Preclinical
Structure Type MOL
InChI Key MFXQEPNZKMYOJG-VIFUSZNRSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

529.8
MW (Da)
6.91
ALogP
5
HBA
1
HBD
78.6
PSA (Ų)
0.40
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 C33H55NO4
MW 529.81
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 2.74

Activity Summary

EC50 6 meas. best 5.92
Ki 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 Ki 7.22 6.825 60.0 2
HT-29
CHEMBL384
 EC50 5.92 5.92 1200.0 1
MCF7
CHEMBL387
 EC50 5.68 5.68 2100.0 1
518A2
CHEMBL4483222
 EC50 5.66 5.66 2200.0 1
A549
CHEMBL392
 EC50 5.64 5.64 2300.0 1
A2780
CHEMBL614004
 EC50 5.6 5.6 2500.0 1
NIH3T3
CHEMBL614822
 EC50 5.4 5.4 4000.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase Ki = 60.0 nM 7.22 Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as s... 27936444
Cholinesterase Ki = 370.0 nM 6.43 Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as... 27936444
HT-29 EC50 = 1200.0 nM 5.92 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 29197730
MCF7 EC50 = 2100.0 nM 5.68 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29197730
518A2 EC50 = 2200.0 nM 5.66 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 29197730
A549 EC50 = 2300.0 nM 5.64 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 29197730
A2780 EC50 = 2500.0 nM 5.6 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 29197730
NIH3T3 EC50 = 4000.0 nM 5.4 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29197730
Acetylcholinesterase Ki = 4500.0 nM 5.35 Competitive inhibition of electric eel AChE using acetylthiocholine iodide as su... 27936444

Literature References

PubMed DOI Target Context # Activities
27936444 10.1016/j.ejmech.2016.11.056 Cholinesterase 2
27936444 10.1016/j.ejmech.2016.11.056 Unchecked 1
27936444 10.1016/j.ejmech.2016.11.056 Acetylcholinesterase 1
29197730 10.1016/j.ejmech.2017.11.046 A2780 1
29197730 10.1016/j.ejmech.2017.11.046 518A2 1
29197730 10.1016/j.ejmech.2017.11.046 HT-29 1
29197730 10.1016/j.ejmech.2017.11.046 MCF7 1
29197730 10.1016/j.ejmech.2017.11.046 A549 1
29197730 10.1016/j.ejmech.2017.11.046 NIH3T3 1

Data from ChEMBL 36 via Core Engine