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Compound Detail

CHEMBL402799

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COc1cc(C2C(C#N)=COc3cc(N(C)C)ccc32)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402799
Phase Preclinical
Structure Type MOL
InChI Key BELZXOWIVIUGPK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

415.3
MW (Da)
4.46
ALogP
5
HBA
0
HBD
54.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19BrN2O3
MW 415.29
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.16

Activity Summary

EC50 3 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 7.19 7.19 65.0 1
SNU-398
CHEMBL614454
 EC50 7.11 7.11 77.0 1
HCT-116
CHEMBL394
 EC50 7.03 7.03 93.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 65.0 nM 7.19 Induction of apoptosis in human T47D cells assessed as caspase activation by HTS... 18077161
SNU-398 EC50 = 77.0 nM 7.11 Induction of apoptosis in human SNU398 cells assessed as caspase activation by H... 18077161
HCT-116 EC50 = 93.0 nM 7.03 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 2
18077161 10.1016/j.bmcl.2007.11.078 HCT-116 2
18077161 10.1016/j.bmcl.2007.11.078 SNU-398 2

Data from ChEMBL 36 via Core Engine