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Compound Detail

CHEMBL364032

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COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL364032
Phase Preclinical
Structure Type MOL
InChI Key AXQQFUIYRITDQF-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

338.3
MW (Da)
2.35
ALogP
7
HBA
2
HBD
107.0
PSA (Ų)
0.87
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 C18H14N2O5
MW 338.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.02

Activity Summary

EC50 3 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1299
CHEMBL612255
 EC50 5.25 5.25 5600.0 1
T47D
CHEMBL614361
 EC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1299 EC50 = 5600.0 nM 5.25 Effective concentration against human non-small cell lung cancer H1299 cells ind... 16143530
T47D EC50 = 5800.0 nM 5.24 Effective concentration against human breast cancer T47D cell line inducing apop... 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