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Compound Detail

CHEMBL1171509

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Cc1ccc(/C=C2\Oc3ccc(O)cc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1171509
Phase Preclinical
Structure Type MOL
InChI Key NOXDEAGRCDMIHN-NVNXTCNLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
3.32
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.79
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 C16H12O3
MW 252.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.08

Activity Summary

IC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 5.03 5.03 9350.0 1
A549
CHEMBL392
 IC50 4.31 4.31 48750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 9350.0 nM 5.03 Antiangiogenic activity in HUVEC after 96 hrs by MTT assay 20974505
A549 IC50 = 48750.0 nM 4.31 Antiproliferative activity against human A549 cells after 96 hrs by MTT assay 20974505

Literature References

PubMed DOI Target Context # Activities
20392544 10.1016/j.ejmech.2010.03.023 NAD(P)H dehydrogenase [quinone] 1 2
20392544 10.1016/j.ejmech.2010.03.023 ADMET 2
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