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Compound Detail

CHEMBL4450736

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COc1ccc(/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@@H](CN3C2=O)[C@@H]45)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450736
Phase Preclinical
Structure Type MOL
InChI Key MBLIWNOQOORVBT-IYRBNZDQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
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 Unknown
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 0.71

Activity Summary

IC50 2 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.88 4.88 13200.0 1
PANC-1
CHEMBL614139
 IC50 4.88 4.88 13200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 13200.0 nM 4.88 Antiproliferative activity against human PANC1 cells by MTT assay 30359819
HT-29 IC50 = 13200.0 nM 4.88 Antiproliferative activity against human HT-29 cells by MTT assay 30359819

Literature References

PubMed DOI Target Context # Activities
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