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Compound Detail

CHEMBL4084140

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C[C@@H](N)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084140
Phase Preclinical
Structure Type MOL
InChI Key BRMYJHHZBRQLRJ-HYKGQQBESA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

549.8
MW (Da)
7.52
ALogP
4
HBA
2
HBD
72.5
PSA (Ų)
0.38
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 C36H55NO3
MW 549.84
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 2.21

Activity Summary

EC50 6 meas. best 5.3
Ki 4 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 Ki 7.16 6.94 70.0 2
HT-29
CHEMBL384
 EC50 5.3 5.3 5000.0 1
MCF7
CHEMBL387
 EC50 5.25 5.25 5600.0 1
NIH3T3
CHEMBL614822
 EC50 5.14 5.14 7300.0 1
518A2
CHEMBL4483222
 EC50 5.12 5.12 7500.0 1
A2780
CHEMBL614004
 EC50 5.12 5.12 7500.0 1
A549
CHEMBL392
 EC50 5.0 5.0 10100.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 4.96 4.64 11010.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase Ki = 70.0 nM 7.16 Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as s... 27936444
Cholinesterase Ki = 190.0 nM 6.72 Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as... 27936444
HT-29 EC50 = 5000.0 nM 5.3 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 29197730
MCF7 EC50 = 5600.0 nM 5.25 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29197730
NIH3T3 EC50 = 7300.0 nM 5.14 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29197730
A2780 EC50 = 7500.0 nM 5.12 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 29197730
518A2 EC50 = 7500.0 nM 5.12 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 29197730
A549 EC50 = 10100.0 nM 5.0 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 29197730
Acetylcholinesterase Ki = 11010.0 nM 4.96 Competitive inhibition of electric eel AChE using acetylthiocholine iodide as su... 27936444
Acetylcholinesterase Ki = 47810.0 nM 4.32 Uncompetitive inhibition of electric eel AChE using acetylthiocholine 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 No relevant target 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