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Compound Detail

CHEMBL196453

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COc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(OC)c2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196453
Phase Preclinical
Structure Type MOL
InChI Key XTZHMXZWOYQROR-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
2.65
ALogP
7
HBA
1
HBD
96.0
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O5
MW 352.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.36

Activity Summary

EC50 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.8 6.8 160.0 1
NCI-H1299
CHEMBL612255
 EC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 160.0 nM 6.8 Effective concentration against human breast cancer T47D cell line inducing apop... 16143530
NCI-H1299 EC50 = 230.0 nM 6.64 Effective concentration against human non-small cell lung cancer H1299 cells ind... 16143530

Literature References

PubMed DOI Target Context # Activities
24997684 10.1016/j.bmcl.2014.06.043 NON-PROTEIN TARGET 4
16143530 10.1016/j.bmcl.2005.07.066 T47D 3
16143530 10.1016/j.bmcl.2005.07.066 NCI-H1299 3
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