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Compound Detail

CHEMBL222052

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COc1ccc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222052
Phase Preclinical
Structure Type MOL
InChI Key PGKBWLSJXFDIBD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.00
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.85
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 C21H23N3O4
MW 381.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

EC50 3 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 5.5 5.5 3160.0 1
NCI-H1299
CHEMBL612255
 EC50 5.43 5.43 3740.0 1
DLD-1
CHEMBL614285
 EC50 5.29 5.29 5090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 3160.0 nM 5.5 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 15566300
NCI-H1299 EC50 = 3740.0 nM 5.43 Induction of apoptosis in human H1299 cells assessed as caspase activation after... 15566300
DLD-1 EC50 = 5090.0 nM 5.29 Induction of apoptosis in human DLD1 cells assessed as caspase activation after ... 15566300

Literature References

PubMed DOI Target Context # Activities
15566300 10.1021/jm049640t T47D 1
15566300 10.1021/jm049640t NCI-H1299 1
15566300 10.1021/jm049640t DLD-1 1
17658263 10.1016/j.bmc.2007.06.051 HL-60 1

Data from ChEMBL 36 via Core Engine