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

CHEMBL195026

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
CCNc1cc2c(cc1C)C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195026
Phase Preclinical
Structure Type MOL
InChI Key GFALHXNTFVBTEC-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.38
ALogP
7
HBA
2
HBD
98.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O4
MW 379.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.64

Activity Summary

EC50 3 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 5.96 5.96 1100.0 1
NCI-H1299
CHEMBL612255
 EC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 1100.0 nM 5.96 Effective concentration against human breast cancer T47D cell line inducing apop... 16143530
NCI-H1299 EC50 = 1400.0 nM 5.85 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 1
16143530 10.1016/j.bmcl.2005.07.066 NCI-H1299 1
17658263 10.1016/j.bmc.2007.06.051 HL-60 1
17870538 10.1016/j.bmc.2007.08.057 T47D 1

Data from ChEMBL 36 via Core Engine