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Compound Detail

CHEMBL4762055

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CCNC1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762055
Phase Preclinical
Structure Type MOL
InChI Key SYUDZNYSBSMJDN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
4.02
ALogP
6
HBA
1
HBD
52.2
PSA (Ų)
0.73
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 C22H20N2O4
MW 376.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.81

Activity Summary

IC50 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 6.03 6.03 940.0 1
A549
CHEMBL392
 IC50 5.9 5.9 1250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 940.0 nM 6.03 Antiproliferative activity against human H1975 cells assessed as inhibition of c... 33479636
A549 IC50 = 1250.0 nM 5.9 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