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Compound Detail

CHEMBL4101798

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COC(=O)[C@]12CC[C@@H](/C(C)=N/OC(C)=O)[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 CHEMBL4101798
Phase Preclinical
Structure Type MOL
InChI Key GPVVHWRHADOYCG-QZVHHEKXSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

571.8
MW (Da)
7.11
ALogP
7
HBA
0
HBD
91.3
PSA (Ų)
0.15
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 C34H53NO6
MW 571.80
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 2.33

Activity Summary

EC50 5 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 4.88 4.88 13100.0 1
A549
CHEMBL392
 EC50 4.87 4.87 13500.0 1
NIH3T3
CHEMBL614822
 EC50 4.82 4.82 15000.0 1
518A2
CHEMBL4483222
 EC50 4.78 4.78 16500.0 1
HT-29
CHEMBL384
 EC50 4.62 4.62 23800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 13100.0 nM 4.88 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29197730
A549 EC50 = 13500.0 nM 4.87 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 29197730
NIH3T3 EC50 = 15000.0 nM 4.82 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29197730
518A2 EC50 = 16500.0 nM 4.78 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 29197730
HT-29 EC50 = 23800.0 nM 4.62 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 29197730

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
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