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Compound Detail

CHEMBL206970

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COc1cc(/C=C/Cc2cc(OC)c3c(cnn3C)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206970
Phase Preclinical
Structure Type MOL
InChI Key OCIRZCYIUVXYPQ-SOFGYWHQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.86
ALogP
6
HBA
0
HBD
54.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O4
MW 368.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.17

Activity Summary

IC50 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BMEC
CHEMBL613880
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BMEC IC50 = 32000.0 nM 4.5 Antiproliferative activity against bovine BMEC 16722633

Literature References

PubMed DOI Target Context # Activities
16722633 10.1021/jm0510732 BMEC 1

Data from ChEMBL 36 via Core Engine