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Compound Detail

CHEMBL4778901

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CN1c2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c2C1NC1CCCC1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778901
Phase Preclinical
Structure Type MOL
InChI Key COOCZKLGSOLVIX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.94
ALogP
6
HBA
1
HBD
52.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O4
MW 416.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.58

Activity Summary

IC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 5.8 5.8 1570.0 1
A549
CHEMBL392
 IC50 5.71 5.71 1970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 1570.0 nM 5.8 Antiproliferative activity against human H1975 cells assessed as inhibition of c... 33479636
A549 IC50 = 1970.0 nM 5.71 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 33479636

Literature References

PubMed DOI Target Context # Activities
33479636 10.1039/c9md00494g A549 1
33479636 10.1039/c9md00494g NCI-H1975 1

Data from ChEMBL 36 via Core Engine