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Compound Detail

CHEMBL273137

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CCn1ccc2c3c(ccc21)C(c1cc(Br)c(OC)c(OC)c1)C(C#N)=CO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273137
Phase Preclinical
Structure Type MOL
InChI Key CBVMUTWYYNPHST-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.3
MW (Da)
5.37
ALogP
5
HBA
0
HBD
56.4
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19BrN2O3
MW 439.31
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.32

Activity Summary

EC50 3 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 7.16 7.16 70.0 1
SNU-398
CHEMBL614454
 EC50 7.06 7.06 87.0 1
HCT-116
CHEMBL394
 EC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 70.0 nM 7.16 Induction of apoptosis in human T47D cells assessed as caspase activation by HTS... 18077161
SNU-398 EC50 = 87.0 nM 7.06 Induction of apoptosis in human SNU398 cells assessed as caspase activation by H... 18077161
HCT-116 EC50 = 150.0 nM 6.82 Induction of apoptosis in human HCT116 cells assessed as caspase activation by H... 18077161

Literature References

PubMed DOI Target Context # Activities
18077161 10.1016/j.bmcl.2007.11.078 T47D 1
18077161 10.1016/j.bmcl.2007.11.078 HCT-116 1
18077161 10.1016/j.bmcl.2007.11.078 SNU-398 1

Data from ChEMBL 36 via Core Engine