Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL373355

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL373355
Phase Preclinical
Structure Type MOL
InChI Key CNUUTJDROFSROH-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
2.22
ALogP
7
HBA
2
HBD
112.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N3O4
MW 337.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.38

Activity Summary

EC50 4 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 5.92 5.92 1200.0 1
NCI-H1299
CHEMBL612255
 EC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 1200.0 nM 5.92 Effective concentration against human breast cancer T47D cell line inducing apop... 16143530
NCI-H1299 EC50 = 1700.0 nM 5.77 Effective concentration against human non-small cell lung cancer H1299 cells ind... 16143530

Literature References

PubMed DOI Target Context # Activities
16143530 10.1016/j.bmcl.2005.07.066 T47D 3
16143530 10.1016/j.bmcl.2005.07.066 NCI-H1299 3
17870538 10.1016/j.bmc.2007.08.057 T47D 2
17658263 10.1016/j.bmc.2007.06.051 HL-60 1

Data from ChEMBL 36 via Core Engine