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Compound Detail

CHEMBL1630355

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Nc1ccc(/C=C2\Oc3ccc(O)cc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630355
Phase Preclinical
Structure Type MOL
InChI Key PRWMJXLTPCZMCA-AUWJEWJLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.59
ALogP
4
HBA
2
HBD
72.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11NO3
MW 253.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.27

Activity Summary

IC50 2 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 5.13 5.13 7330.0 1
A549
CHEMBL392
 IC50 4.35 4.35 44600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 7330.0 nM 5.13 Antiangiogenic activity in HUVEC after 96 hrs by MTT assay 20974505
A549 IC50 = 44600.0 nM 4.35 Antiproliferative activity against human A549 cells after 96 hrs by MTT assay 20974505

Literature References

PubMed DOI Target Context # Activities
20974505 10.1016/j.ejmech.2010.09.061 ADMET 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