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Compound Detail

CHEMBL1630360

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

Basic Information

ChEMBL ID CHEMBL1630360
Phase Preclinical
Structure Type MOL
InChI Key DRDDGIOPHWLYIY-MFOYZWKCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
4.13
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.84
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 C18H16O3
MW 280.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.12

Activity Summary

IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 5.2 5.2 6380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 6380.0 nM 5.2 Antiangiogenic activity in HUVEC 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