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Compound Detail

CHEMBL4090532

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CC(=O)[C@@H]1CC[C@]2(C(=O)NCCN)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 CHEMBL4090532
Phase Preclinical
Structure Type MOL
InChI Key FTANKQIZJOHADH-JVRMVBBZSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

500.8
MW (Da)
5.09
ALogP
4
HBA
3
HBD
92.4
PSA (Ų)
0.50
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 C31H52N2O3
MW 500.77
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.43

Activity Summary

EC50 6 meas. best 5.64
Ki 3 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 EC50 5.64 5.64 2300.0 1
MCF7
CHEMBL387
 EC50 5.62 5.62 2400.0 1
518A2
CHEMBL4483222
 EC50 5.6 5.6 2500.0 1
A2780
CHEMBL614004
 EC50 5.6 5.6 2500.0 1
NIH3T3
CHEMBL614822
 EC50 5.6 5.6 2500.0 1
A549
CHEMBL392
 EC50 5.58 5.58 2600.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 5.14 5.075 7180.0 2
Cholinesterase
CHEMBL5763
 Ki 5.08 5.08 8370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 EC50 = 2300.0 nM 5.64 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 29197730
MCF7 EC50 = 2400.0 nM 5.62 Cytotoxicity against human MCF7 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
518A2 EC50 = 2500.0 nM 5.6 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 29197730
NIH3T3 EC50 = 2500.0 nM 5.6 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29197730
A549 EC50 = 2600.0 nM 5.58 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 29197730
Acetylcholinesterase Ki = 7180.0 nM 5.14 Competitive inhibition of electric eel AChE using acetylthiocholine iodide as su... 27936444
Cholinesterase Ki = 8370.0 nM 5.08 Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as s... 27936444
Acetylcholinesterase Ki = 9710.0 nM 5.01 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 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