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Compound Detail

CHEMBL404896

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COC(=O)C1=C(N)Oc2c(ccc3[nH]ccc23)C1c1cc(Br)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404896
Phase Preclinical
Structure Type MOL
InChI Key MUUUAXXGRZQQIM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.3
MW (Da)
3.82
ALogP
6
HBA
2
HBD
95.8
PSA (Ų)
0.58
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 C21H19BrN2O5
MW 459.30
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.14

Activity Summary

EC50 3 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 6.18 6.18 660.0 1
SNU-398
CHEMBL614454
 EC50 6.0 6.0 1000.0 1
T47D
CHEMBL614361
 EC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 660.0 nM 6.18 Induction of apoptosis in human HCT116 cells assessed as caspase activation by H... 18077161
SNU-398 EC50 = 1000.0 nM 6.0 Induction of apoptosis in human SNU398 cells assessed as caspase activation by H... 18077161
T47D EC50 = 1400.0 nM 5.85 Induction of apoptosis in human T47D cells assessed as caspase activation by HTS... 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