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Compound Detail

CHEMBL4100709

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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(=O)NCCN)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100709
Phase Preclinical
Structure Type MOL
InChI Key RSOVTNYEAZHTKD-ODLWIBRJSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

542.8
MW (Da)
5.66
ALogP
5
HBA
2
HBD
98.5
PSA (Ų)
0.44
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 C33H54N2O4
MW 542.81
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.40

Activity Summary

EC50 6 meas. best 5.68
Ki 4 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 EC50 5.68 5.68 2100.0 1
MCF7
CHEMBL387
 EC50 5.51 5.51 3100.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 5.51 5.34 3060.0 2
A549
CHEMBL392
 EC50 5.5 5.5 3200.0 1
518A2
CHEMBL4483222
 EC50 5.5 5.5 3200.0 1
A2780
CHEMBL614004
 EC50 5.5 5.5 3200.0 1
HT-29
CHEMBL384
 EC50 5.48 5.48 3300.0 1
Cholinesterase
CHEMBL5763
 Ki 4.92 4.845 11940.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 EC50 = 2100.0 nM 5.68 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29197730
MCF7 EC50 = 3100.0 nM 5.51 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29197730
Acetylcholinesterase Ki = 3060.0 nM 5.51 Competitive inhibition of electric eel AChE using acetylthiocholine iodide as su... 27936444
A2780 EC50 = 3200.0 nM 5.5 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 29197730
518A2 EC50 = 3200.0 nM 5.5 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 29197730
A549 EC50 = 3200.0 nM 5.5 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 29197730
HT-29 EC50 = 3300.0 nM 5.48 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 29197730
Acetylcholinesterase Ki = 6830.0 nM 5.17 Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as ... 27936444
Cholinesterase Ki = 11940.0 nM 4.92 Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as s... 27936444
Cholinesterase Ki = 17140.0 nM 4.77 Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as... 27936444

Literature References

PubMed DOI Target Context # Activities
27936444 10.1016/j.ejmech.2016.11.056 Acetylcholinesterase 2
27936444 10.1016/j.ejmech.2016.11.056 Cholinesterase 2
27936444 10.1016/j.ejmech.2016.11.056 Unchecked 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