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Compound Detail

CHEMBL2031194

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COc1cc(/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@@H](CN3C2=O)[C@@H]45)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031194
Phase Preclinical
Structure Type MOL
InChI Key LYUQGHFSSWYONR-NXDOJXJTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
3.59
ALogP
5
HBA
0
HBD
51.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N2O4
MW 426.56
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.77

Activity Summary

IC50 2 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.04 5.04 9050.0 1
PANC-1
CHEMBL614139
 IC50 5.04 5.04 9050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 9050.0 nM 5.04 Antiproliferative activity against human PANC1 cells by MTT assay 30359819
HT-29 IC50 = 9050.0 nM 5.04 Antiproliferative activity against human HT-29 cells by MTT assay 30359819

Literature References

PubMed DOI Target Context # Activities
22578453 10.1016/j.bmcl.2012.04.069 NON-PROTEIN TARGET 2
22578453 10.1016/j.bmcl.2012.04.069 B16-F10 1
22578453 10.1016/j.bmcl.2012.04.069 A549 1
30359819 10.1016/j.ejmech.2018.10.037 PANC-1 1
30359819 10.1016/j.ejmech.2018.10.037 HT-29 1

Data from ChEMBL 36 via Core Engine