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Compound Detail

CHEMBL4436936

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COc1ccccc1NC(=O)Oc1cc(=O)n(CCCO)c2c1CC(CC=C(C)C)C(C)(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436936
Phase Preclinical
Structure Type MOL
InChI Key UINYSOBKZJRUBH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
4.95
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N2O5
MW 468.59
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.24

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 7700.0 nM 5.11 Growth inhibition of human PANC1 cells in nutrient-deprived medium incubated for... 30878830

Literature References

PubMed DOI Target Context # Activities
30878830 10.1016/j.ejmech.2019.03.013 PANC-1 3

Data from ChEMBL 36 via Core Engine