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Compound Detail

CHEMBL3765286

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COc1cc(OC)c2c(=O)cc(NCCc3ccc(OC)c(OC)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3765286
Phase Preclinical
Structure Type MOL
InChI Key XIMPKBGBRDGPHU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
3.48
ALogP
7
HBA
1
HBD
79.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO6
MW 385.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.21

Literature References

PubMed DOI Target Context # Activities
26774038 10.1016/j.ejmech.2015.12.010 Multidrug resistance-associated protein 1 1
26774038 10.1016/j.ejmech.2015.12.010 ATP-dependent translocase ABCB1 1
26774038 10.1016/j.ejmech.2015.12.010 Broad substrate specificity ATP-binding cassette transporter ABCG2 1

Data from ChEMBL 36 via Core Engine