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Compound Detail

CHEMBL239690

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COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239690
Phase Preclinical
Structure Type MOL
InChI Key BHQYXMNSOVFKRA-CMDGGOBGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.99
ALogP
6
HBA
1
HBD
82.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O4
MW 406.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.21

Activity Summary

IC50 3 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.86 4.86 13800.0 1
HCT-116
CHEMBL394
 IC50 4.59 4.59 25800.0 1
ADMET
CHEMBL612558
 IC50 4.42 4.42 37700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 13800.0 nM 4.86 Antiproliferative activity against human MCF7 cells 17804245
HCT-116 IC50 = 25800.0 nM 4.59 Antiproliferative activity against human HCT116 cells 17804245
ADMET IC50 = 37700.0 nM 4.42 Antiproliferative activity against human CCL186 cells 17804245

Literature References

PubMed DOI Target Context # Activities
17804245 10.1016/j.bmc.2007.07.042 MCF7 2
17804245 10.1016/j.bmc.2007.07.042 HCT-116 2
17804245 10.1016/j.bmc.2007.07.042 ADMET 1
18031869 10.1016/j.ejmech.2007.10.007 Staphylococcus aureus 1
18031869 10.1016/j.ejmech.2007.10.007 ADMET 1
18031869 10.1016/j.ejmech.2007.10.007 Escherichia coli 1

Data from ChEMBL 36 via Core Engine