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Compound Detail

CHEMBL1630356

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CN(C)c1ccc(/C=C2\Oc3ccc(O)cc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630356
Phase Preclinical
Structure Type MOL
InChI Key SBNXETXBHCRBHZ-SXGWCWSVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
3.07
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO3
MW 281.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.14

Activity Summary

IC50 3 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 5.87 5.87 1350.0 1
MCF7
CHEMBL387
 IC50 5.0 5.0 10120.0 1
A549
CHEMBL392
 IC50 4.73 4.73 18660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 1350.0 nM 5.87 Antiangiogenic activity in HUVEC after 96 hrs by MTT assay 20974505
MCF7 IC50 = 10120.0 nM 5.0 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 20974505
A549 IC50 = 18660.0 nM 4.73 Antiproliferative activity against human A549 cells after 96 hrs by MTT assay 20974505

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0413-3 NON-PROTEIN TARGET 4
20974505 10.1016/j.ejmech.2010.09.061 ADMET 2
- 10.1007/s00044-012-0413-3 Radical scavenging activity 2
20974505 10.1016/j.ejmech.2010.09.061 HUVEC 1
20974505 10.1016/j.ejmech.2010.09.061 MCF7 1
20974505 10.1016/j.ejmech.2010.09.061 A549 1

Data from ChEMBL 36 via Core Engine