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Compound Detail

CHEMBL363844

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CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cc(OC)c2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363844
Phase Preclinical
Structure Type MOL
InChI Key JFLPFZZKAULZBF-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
3.49
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O4
MW 393.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.73

Activity Summary

EC50 3 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.32 6.32 480.0 1
NCI-H1299
CHEMBL612255
 EC50 6.28 6.28 530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 480.0 nM 6.32 Effective concentration against human breast cancer T47D cell line inducing apop... 16143530
NCI-H1299 EC50 = 530.0 nM 6.28 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